(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol

C33H52O2Si — CID 173095127

IUPAC(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol
SMILESCC(C)[C@@H](O)CC[C@H](C)[C@@]1(C)CC[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C33H52O2Si/c1-24(2)29(34)21-20-25(3)33(9)23-22-28(32(33,7)8)30(31(4,5)6)35-36(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,24-25,28-30,34,36H,20-23H2,1-9H3/t25-,28-,29-,30?,33+/m0/s1
InChIKeyNSTMQGOAXLAYKC-UZOGZUBASA-N
MW508.86 g/mol
LogP6.83
Rot. Bonds10

About (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol

(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol (PubChem CID 173095127) has the molecular formula C33H52O2Si and a molecular weight of 508.86 g/mol. Its IUPAC name is (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol.

Molecular Properties

Compound Name(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol
PubChem CID173095127
Molecular FormulaC33H52O2Si
Molecular Weight508.86 g/mol
Exact Mass508.37
IUPAC Name(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol
SMILESCC(C)[C@@H](O)CC[C@H](C)[C@@]1(C)CC[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C33H52O2Si/c1-24(2)29(34)21-20-25(3)33(9)23-22-28(32(33,7)8)30(31(4,5)6)35-36(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,24-25,28-30,34,36H,20-23H2,1-9H3/t25-,28-,29-,30?,33+/m0/s1
InChIKeyNSTMQGOAXLAYKC-UZOGZUBASA-N
XLogP6.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52937451
[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
CID 90681900
[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
CID 90681899
(5S,8R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-5-propan-2-yldeca-1,9-dien-4-ol
CID 14606283
(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-diphenylbutan-2-ol
CID 164673299
[(1R,3R)-3-[(E)-3-bromoprop-1-enyl]-2,2,3-trimethylcyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 59264428
[(1R,3R)-3-[(2S)-but-3-en-2-yl]-2,2,3-trimethylcyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 59264433
(2S,3aR,7aS)-3a-methyl-7-methylene-6-phenyl-5-(trimethylsilyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
CID 129626404
(2R,3aS,7aR)-3a-methyl-7methylene-6-phenyl-5-(trimethylsilyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
CID 129626405
[(1S,2R)-1-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]methanol
CID 67475419
[(1S,2R)-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]methanol
CID 68083459

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol?
The IUPAC name of (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol (CID 173095127) is (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol.
What is the SMILES notation for (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol?
The canonical SMILES for (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol is CC(C)[C@@H](O)CC[C@H](C)[C@@]1(C)CC[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)C1(C)C.
What is the InChIKey of (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol?
The InChIKey is NSTMQGOAXLAYKC-UZOGZUBASA-N. The full InChI is InChI=1S/C33H52O2Si/c1-24(2)29(34)21-20-25(3)33(9)23-22-28(32(33,7)8)30(31(4,5)6)35-36(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,24-25,28-30,34,36H,20-23H2,1-9H3/t25-,28-,29-,30?,33+/m0/s1.
What are the key properties of (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol?
(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol has a molecular weight of 508.86 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol is sourced from PubChem (CID 173095127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).