[(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane

C57H69ClO11Si — CID 158164788

IUPAC[(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccc4ccccc4c3)[C@H]2O1.CC[C@@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C21H26O5.C20H24O6.C16H19ClSi/c1-4-21(13-22)18(17-19(26-21)25-20(2,3)24-17)23-12-14-9-10-15-7-5-6-8-16(15)11-14;1-19(2)24-16-17(20(11-21,12-22)26-18(16)25-19)23-10-13-7-8-14-5-3-4-6-15(14)9-13;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h5-11,17-19,22H,4,12-13H2,1-3H3;3-9,16-18,21-22H,10-12H2,1-2H3;4-13H,1-3H3/t17-,18+,19+,21+;16-,17+,18+;/m11./s1
InChIKeyFWSALSMRSUJXOF-FVBKQXOLSA-N
MW993.71 g/mol
LogP9.12
Rot. Bonds12

About [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane

[(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane (PubChem CID 158164788) has the molecular formula C57H69ClO11Si and a molecular weight of 993.71 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane
PubChem CID158164788
Molecular FormulaC57H69ClO11Si
Molecular Weight993.71 g/mol
Exact Mass992.43
IUPAC Name[(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccc4ccccc4c3)[C@H]2O1.CC[C@@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C21H26O5.C20H24O6.C16H19ClSi/c1-4-21(13-22)18(17-19(26-21)25-20(2,3)24-17)23-12-14-9-10-15-7-5-6-8-16(15)11-14;1-19(2)24-16-17(20(11-21,12-22)26-18(16)25-19)23-10-13-7-8-14-5-3-4-6-15(14)9-13;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h5-11,17-19,22H,4,12-13H2,1-3H3;3-9,16-18,21-22H,10-12H2,1-2H3;4-13H,1-3H3/t17-,18+,19+,21+;16-,17+,18+;/m11./s1
InChIKeyFWSALSMRSUJXOF-FVBKQXOLSA-N
XLogP9.12
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.71
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane with MolForge

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Related Compounds

[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 140673781
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
[(3aR,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102183815
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(3aR,5R,6S,6aR)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 169212992
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 138598865
[(5S,6R)-2,2-dimethyl-6-phenylmethoxy-5-(prop-2-enoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 134845331
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane?
The IUPAC name of [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane (CID 158164788) is [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane.
What is the SMILES notation for [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane?
The canonical SMILES for [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane is CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccc4ccccc4c3)[C@H]2O1.CC[C@@]1(CO)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane?
The InChIKey is FWSALSMRSUJXOF-FVBKQXOLSA-N. The full InChI is InChI=1S/C21H26O5.C20H24O6.C16H19ClSi/c1-4-21(13-22)18(17-19(26-21)25-20(2,3)24-17)23-12-14-9-10-15-7-5-6-8-16(15)11-14;1-19(2)24-16-17(20(11-21,12-22)26-18(16)25-19)23-10-13-7-8-14-5-3-4-6-15(14)9-13;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h5-11,17-19,22H,4,12-13H2,1-3H3;3-9,16-18,21-22H,10-12H2,1-2H3;4-13H,1-3H3/t17-,18+,19+,21+;16-,17+,18+;/m11./s1.
What are the key properties of [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane?
[(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane has a molecular weight of 993.71 g/mol, XLogP of 9.12, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-5-ethyl-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;tert-butyl-chloro-diphenylsilane is sourced from PubChem (CID 158164788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).