(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one

C36H52O4Si — CID 100994441

IUPAC(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one
SMILESC=C1[C@H](C(=O)C[C@@](C)(O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C36H52O4Si/c1-26-29(37)24-31-34(5,6)20-15-21-36(31,8)32(26)30(38)25-35(7,39)22-23-40-41(33(2,3)4,27-16-11-9-12-17-27)28-18-13-10-14-19-28/h9-14,16-19,29,31-32,37,39H,1,15,20-25H2,2-8H3/t29-,31+,32-,35+,36+/m1/s1
InChIKeyHFKGRAAXBXXNNP-MHZBBPKCSA-N
MW576.89 g/mol
LogP6.43
Rot. Bonds9

About (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one

(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one (PubChem CID 100994441) has the molecular formula C36H52O4Si and a molecular weight of 576.89 g/mol. Its IUPAC name is (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one.

Molecular Properties

Compound Name(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one
PubChem CID100994441
Molecular FormulaC36H52O4Si
Molecular Weight576.89 g/mol
Exact Mass576.36
IUPAC Name(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one
SMILESC=C1[C@H](C(=O)C[C@@](C)(O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H]1O
InChIInChI=1S/C36H52O4Si/c1-26-29(37)24-31-34(5,6)20-15-21-36(31,8)32(26)30(38)25-35(7,39)22-23-40-41(33(2,3)4,27-16-11-9-12-17-27)28-18-13-10-14-19-28/h9-14,16-19,29,31-32,37,39H,1,15,20-25H2,2-8H3/t29-,31+,32-,35+,36+/m1/s1
InChIKeyHFKGRAAXBXXNNP-MHZBBPKCSA-N
XLogP6.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 10917740
[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate
CID 11766960
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
trans-(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylidenecyclopentan-1-ol
CID 101065622
(1R,3R,4aR,5S,8aS)-3-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1,5-dicarboxylic acid
CID 71545926
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
CID 12041081
4-[tert-butyl(diphenyl)silyl]oxy-1,1-diphenylbutan-1-ol
CID 165343479

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one?
The IUPAC name of (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one (CID 100994441) is (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one.
What is the SMILES notation for (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one?
The canonical SMILES for (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one is C=C1[C@H](C(=O)C[C@@](C)(O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H]1O.
What is the InChIKey of (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one?
The InChIKey is HFKGRAAXBXXNNP-MHZBBPKCSA-N. The full InChI is InChI=1S/C36H52O4Si/c1-26-29(37)24-31-34(5,6)20-15-21-36(31,8)32(26)30(38)25-35(7,39)22-23-40-41(33(2,3)4,27-16-11-9-12-17-27)28-18-13-10-14-19-28/h9-14,16-19,29,31-32,37,39H,1,15,20-25H2,2-8H3/t29-,31+,32-,35+,36+/m1/s1.
What are the key properties of (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one?
(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one has a molecular weight of 576.89 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one is sourced from PubChem (CID 100994441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).