[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane

C20H38O4Si — CID 10474337

IUPAC[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCOC1(OC)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(CO3)[C@H]2C1
InChIInChI=1S/C20H38O4Si/c1-17(2,3)25(7,8)24-16-9-10-19(14-23-19)15-13-20(21-5,22-6)12-11-18(15,16)4/h15-16H,9-14H2,1-8H3/t15-,16-,18-,19+/m0/s1
InChIKeyHGBGBGCIZHSBIG-PBWTXFEYSA-N
MW370.61 g/mol
LogP4.74
Rot. Bonds4

About [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10474337) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10474337
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCOC1(OC)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(CO3)[C@H]2C1
InChIInChI=1S/C20H38O4Si/c1-17(2,3)25(7,8)24-16-9-10-19(14-23-19)15-13-20(21-5,22-6)12-11-18(15,16)4/h15-16H,9-14H2,1-8H3/t15-,16-,18-,19+/m0/s1
InChIKeyHGBGBGCIZHSBIG-PBWTXFEYSA-N
XLogP4.74
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 10097461
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CID 161385865
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CID 58379387
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(3S,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 11362888
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CID 10755508
tert-butyl-[[(2S,5S,9S)-2-methoxy-1-thiaspiro[4.4]nonan-9-yl]oxy]-dimethylsilane
CID 99772696
(3R,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
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[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 58379451
tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
CID 162786768

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane (CID 10474337) is [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane is COC1(OC)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(CO3)[C@H]2C1.
What is the InChIKey of [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HGBGBGCIZHSBIG-PBWTXFEYSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-17(2,3)25(7,8)24-16-9-10-19(14-23-19)15-13-20(21-5,22-6)12-11-18(15,16)4/h15-16H,9-14H2,1-8H3/t15-,16-,18-,19+/m0/s1.
What are the key properties of [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 370.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10474337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).