[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate

C29H46O3 — CID 163044778

IUPAC[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate
SMILESC[C@H](CCOC(=O)CCc1ccccc1)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C29H46O3/c1-22(17-21-32-26(30)15-13-23-10-7-6-8-11-23)12-14-25-28(4)19-9-18-27(2,3)24(28)16-20-29(25,5)31/h6-8,10-11,22,24-25,31H,9,12-21H2,1-5H3/t22-,24-,25+,28-,29+/m0/s1
InChIKeyCPBRXCHKNTWHGL-USJFKKGGSA-N
MW442.68 g/mol
LogP6.96
Rot. Bonds9

About [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate

[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate (PubChem CID 163044778) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate
PubChem CID163044778
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate
SMILESC[C@H](CCOC(=O)CCc1ccccc1)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C29H46O3/c1-22(17-21-32-26(30)15-13-23-10-7-6-8-11-23)12-14-25-28(4)19-9-18-27(2,3)24(28)16-20-29(25,5)31/h6-8,10-11,22,24-25,31H,9,12-21H2,1-5H3/t22-,24-,25+,28-,29+/m0/s1
InChIKeyCPBRXCHKNTWHGL-USJFKKGGSA-N
XLogP6.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate with MolForge

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Related Compounds

2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate
CID 11873349
2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14137608
(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162972565
8-methylnonyl 3-phenylpropanoate
CID 129279386
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
(1-hydroxycyclobutyl) 3-phenylpropanoate
CID 175188270
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
[(Z)-4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-ylideneamino]urea
CID 6303641
2-phenylethyl 4-methylpentanoate
CID 69256004
2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate
CID 11462498
2-phenylethyl 3-cyclopentylpropanoate
CID 568730

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate?
The IUPAC name of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate (CID 163044778) is [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate.
What is the SMILES notation for [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate?
The canonical SMILES for [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate is C[C@H](CCOC(=O)CCc1ccccc1)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate?
The InChIKey is CPBRXCHKNTWHGL-USJFKKGGSA-N. The full InChI is InChI=1S/C29H46O3/c1-22(17-21-32-26(30)15-13-23-10-7-6-8-11-23)12-14-25-28(4)19-9-18-27(2,3)24(28)16-20-29(25,5)31/h6-8,10-11,22,24-25,31H,9,12-21H2,1-5H3/t22-,24-,25+,28-,29+/m0/s1.
What are the key properties of [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate?
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate has a molecular weight of 442.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate is sourced from PubChem (CID 163044778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).