[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol

C31H44O2Si — CID 58193090

IUPAC[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
SMILESCC1=C[C@@H]2[C@H]([C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]1CO)[C@@H](C)CC[C@@H]2C
InChIInChI=1S/C31H44O2Si/c1-22-17-18-23(2)30-27(22)19-24(3)28(20-32)29(30)21-33-34(31(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,19,22-23,27-30,32H,17-18,20-21H2,1-6H3/t22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyVSYPZIVKCVOLSO-AWXAYHHUSA-N
MW476.78 g/mol
LogP6.05
Rot. Bonds6

About [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol

[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol (PubChem CID 58193090) has the molecular formula C31H44O2Si and a molecular weight of 476.78 g/mol. Its IUPAC name is [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
PubChem CID58193090
Molecular FormulaC31H44O2Si
Molecular Weight476.78 g/mol
Exact Mass476.31
IUPAC Name[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
SMILESCC1=C[C@@H]2[C@H]([C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]1CO)[C@@H](C)CC[C@@H]2C
InChIInChI=1S/C31H44O2Si/c1-22-17-18-23(2)30-27(22)19-24(3)28(20-32)29(30)21-33-34(31(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,19,22-23,27-30,32H,17-18,20-21H2,1-6H3/t22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyVSYPZIVKCVOLSO-AWXAYHHUSA-N
XLogP6.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-N,N,3-trimethylcyclopentan-1-amine
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(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
tert-butyl-[[(1S,2R)-2-methyl-5-propan-2-ylidenecyclopentyl]methoxy]-diphenylsilane
CID 52912480
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
[(1R,2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxymethyl)cyclopropyl]methanol
CID 177392831
[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
CID 101463190
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
CID 101191463
[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838763
[(1R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838764

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol (CID 58193090) is [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol is CC1=C[C@@H]2[C@H]([C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]1CO)[C@@H](C)CC[C@@H]2C.
What is the InChIKey of [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
The InChIKey is VSYPZIVKCVOLSO-AWXAYHHUSA-N. The full InChI is InChI=1S/C31H44O2Si/c1-22-17-18-23(2)30-27(22)19-24(3)28(20-32)29(30)21-33-34(31(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,19,22-23,27-30,32H,17-18,20-21H2,1-6H3/t22-,23-,27-,28+,29+,30+/m0/s1.
What are the key properties of [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol has a molecular weight of 476.78 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 58193090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).