[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol

C31H46O2Si — CID 70973178

IUPAC[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
SMILESC[C@H]1CC[C@H](C)[C@H]2[C@H](CCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)[C@H](CO)[C@@H](C)C[C@H]21
InChIInChI=1S/C31H46O2Si/c1-22-16-17-23(2)30-27(29(21-32)24(3)20-28(22)30)18-19-31(4,5)34(33,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22-24,27-30,32-33H,16-21H2,1-5H3/t22-,23-,24-,27+,28-,29+,30-/m0/s1
InChIKeyXTVKBYBZSFKTCW-JNMDXBJLSA-N
MW478.79 g/mol
LogP5.86
Rot. Bonds7

About [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol

[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol (PubChem CID 70973178) has the molecular formula C31H46O2Si and a molecular weight of 478.79 g/mol. Its IUPAC name is [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
PubChem CID70973178
Molecular FormulaC31H46O2Si
Molecular Weight478.79 g/mol
Exact Mass478.33
IUPAC Name[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
SMILESC[C@H]1CC[C@H](C)[C@H]2[C@H](CCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)[C@H](CO)[C@@H](C)C[C@H]21
InChIInChI=1S/C31H46O2Si/c1-22-16-17-23(2)30-27(29(21-32)24(3)20-28(22)30)18-19-31(4,5)34(33,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22-24,27-30,32-33H,16-21H2,1-5H3/t22-,23-,24-,27+,28-,29+,30-/m0/s1
InChIKeyXTVKBYBZSFKTCW-JNMDXBJLSA-N
XLogP5.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol with MolForge

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Related Compounds

hydroxy-(2-methyl-4-piperidin-4-ylbutan-2-yl)-diphenylsilane
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12-[hydroxy(diphenyl)silyl]-12-methyltridecan-1-ol
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(Z)-15-[hydroxy(diphenyl)silyl]-15-methylhexadec-8-en-1-ol
CID 90132776
(9-bromo-2-methylnonan-2-yl)-hydroxy-diphenylsilane
CID 90132778
tert-butyl 2-[[(1S,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclohexyl]methoxy]acetate
CID 71171552
4-amino-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclohexan-1-ol
CID 70899331
6-[hydroxy(diphenyl)silyl]-6-methylhept-1-ene-3-thiol
CID 89032425
5-[hydroxy(diphenyl)silyl]-5-methyl-1-sulfanylhexan-2-ol
CID 89193381
(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
CID 88877406
hydroxy-(2-methyl-6-phenylhexan-2-yl)-diphenylsilane
CID 70887086
(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
CID 90290066
[(1S,4S,4aS,5S,7S,8aR)-6-but-2-en-2-yl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]oxy-tri(propan-2-yl)silane
CID 123548581

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol (CID 70973178) is [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol is C[C@H]1CC[C@H](C)[C@H]2[C@H](CCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)[C@H](CO)[C@@H](C)C[C@H]21.
What is the InChIKey of [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
The InChIKey is XTVKBYBZSFKTCW-JNMDXBJLSA-N. The full InChI is InChI=1S/C31H46O2Si/c1-22-16-17-23(2)30-27(29(21-32)24(3)20-28(22)30)18-19-31(4,5)34(33,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22-24,27-30,32-33H,16-21H2,1-5H3/t22-,23-,24-,27+,28-,29+,30-/m0/s1.
What are the key properties of [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol has a molecular weight of 478.79 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 70973178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).