(3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol

C24H42O8Si — CID 10254867

IUPAC(3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
SMILESC=C1C(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC[C@H](O)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H42O8Si/c1-13-15(26-12-14(25)18-17(13)28-23(5,6)29-18)11-16-19(32-33(9,10)22(2,3)4)20-21(27-16)31-24(7,8)30-20/h14-21,25H,1,11-12H2,2-10H3/t14-,15?,16+,17+,18+,19-,20+,21+/m0/s1
InChIKeyZDCFORNUJOISCM-GIZIYNARSA-N
MW486.68 g/mol
LogP3.48
Rot. Bonds4

About (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol

(3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol (PubChem CID 10254867) has the molecular formula C24H42O8Si and a molecular weight of 486.68 g/mol. Its IUPAC name is (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol.

Molecular Properties

Compound Name(3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
PubChem CID10254867
Molecular FormulaC24H42O8Si
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name(3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
SMILESC=C1C(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC[C@H](O)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H42O8Si/c1-13-15(26-12-14(25)18-17(13)28-23(5,6)29-18)11-16-19(32-33(9,10)22(2,3)4)20-21(27-16)31-24(7,8)30-20/h14-21,25H,1,11-12H2,2-10H3/t14-,15?,16+,17+,18+,19-,20+,21+/m0/s1
InChIKeyZDCFORNUJOISCM-GIZIYNARSA-N
XLogP3.48
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol with MolForge

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Related Compounds

(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-en-1-ol
CID 135012398
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-en-1-ol
CID 135012400
(1R,3R,5R)-5-[2-(4-methylideneoxolan-2-yl)ethyl]-9-prop-2-enyl-8-triethylsilyloxy-6,10,12-trioxatricyclo[5.3.1.12,5]dodecan-3-ol
CID 173953905
(1R,5R)-5-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-9-prop-2-enyl-8-triethylsilyloxy-6,10,12-trioxatricyclo[5.3.1.12,5]dodecan-3-ol
CID 173992055
(2R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4R,5S)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 9982889
(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol
CID 10022390
[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate
CID 10029905
(2R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 15978732

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The IUPAC name of (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol (CID 10254867) is (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol.
What is the SMILES notation for (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The canonical SMILES for (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol is C=C1C(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC[C@H](O)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The InChIKey is ZDCFORNUJOISCM-GIZIYNARSA-N. The full InChI is InChI=1S/C24H42O8Si/c1-13-15(26-12-14(25)18-17(13)28-23(5,6)29-18)11-16-19(32-33(9,10)22(2,3)4)20-21(27-16)31-24(7,8)30-20/h14-21,25H,1,11-12H2,2-10H3/t14-,15?,16+,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
(3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol has a molecular weight of 486.68 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,8aR)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol is sourced from PubChem (CID 10254867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).