(6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde

C28H52ClFO7Si2 — CID 161411003

IUPAC(6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](C)[C@@]3(OC3Cl)[C@H]2O[Si](C(C)C)(C(C)C)O1.CC[C@H]1O[C@@H](C)C(F)(C=O)[C@H]1C
InChIInChI=1S/C19H37ClO5Si2.C9H15FO2/c1-11(2)26(12(3)4)21-10-16-17(19(15(9)22-16)18(20)23-19)24-27(25-26,13(5)6)14(7)8;1-4-8-6(2)9(10,5-11)7(3)12-8/h11-18H,10H2,1-9H3;5-8H,4H2,1-3H3/t15-,16+,17-,18?,19+;6-,7-,8+,9?/m00/s1
InChIKeyVVLSSKSAOFWYAX-GZQUSFNBSA-N
MW611.34 g/mol
LogP6.79
Rot. Bonds6

About (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde

(6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde (PubChem CID 161411003) has the molecular formula C28H52ClFO7Si2 and a molecular weight of 611.34 g/mol. Its IUPAC name is (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde.

Molecular Properties

Compound Name(6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde
PubChem CID161411003
Molecular FormulaC28H52ClFO7Si2
Molecular Weight611.34 g/mol
Exact Mass610.29
IUPAC Name(6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](C)[C@@]3(OC3Cl)[C@H]2O[Si](C(C)C)(C(C)C)O1.CC[C@H]1O[C@@H](C)C(F)(C=O)[C@H]1C
InChIInChI=1S/C19H37ClO5Si2.C9H15FO2/c1-11(2)26(12(3)4)21-10-16-17(19(15(9)22-16)18(20)23-19)24-27(25-26,13(5)6)14(7)8;1-4-8-6(2)9(10,5-11)7(3)12-8/h11-18H,10H2,1-9H3;5-8H,4H2,1-3H3/t15-,16+,17-,18?,19+;6-,7-,8+,9?/m00/s1
InChIKeyVVLSSKSAOFWYAX-GZQUSFNBSA-N
XLogP6.79
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.34
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde with MolForge

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Related Compounds

(6aR,8S,9S)-9-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde
CID 159067067
(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione
CID 161411792
1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 90427328
(6aR,8R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-one
CID 153493511
CID 90145135
CID 90145135
(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3,4-dimethyloxolane
CID 122450195
CID 59925272
CID 59925272
(2S)-3-[(6aS,8R,9S,10S,10aR)-8-methoxy-9,10-dimethyl-2,2,4,4-tetra(propan-2-yl)-6a,9,10,10a-tetrahydro-6H-pyrano[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propane-1,2-diol
CID 10962240
(6aR,8S,9aR)-8-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 90814372
(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
CID 123719000
3-[(6aR,8S,9aR)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propan-1-ol
CID 134838421
(6aR,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8,9-diol
CID 101274072

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde?
The IUPAC name of (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde (CID 161411003) is (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde.
What is the SMILES notation for (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde?
The canonical SMILES for (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](C)[C@@]3(OC3Cl)[C@H]2O[Si](C(C)C)(C(C)C)O1.CC[C@H]1O[C@@H](C)C(F)(C=O)[C@H]1C.
What is the InChIKey of (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde?
The InChIKey is VVLSSKSAOFWYAX-GZQUSFNBSA-N. The full InChI is InChI=1S/C19H37ClO5Si2.C9H15FO2/c1-11(2)26(12(3)4)21-10-16-17(19(15(9)22-16)18(20)23-19)24-27(25-26,13(5)6)14(7)8;1-4-8-6(2)9(10,5-11)7(3)12-8/h11-18H,10H2,1-9H3;5-8H,4H2,1-3H3/t15-,16+,17-,18?,19+;6-,7-,8+,9?/m00/s1.
What are the key properties of (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde?
(6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde has a molecular weight of 611.34 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9R,9aS)-3'-chloro-8-methyl-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane];(2S,4S,5R)-5-ethyl-3-fluoro-2,4-dimethyloxolane-3-carbaldehyde is sourced from PubChem (CID 161411003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).