[(3R)-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] acetate

C22H40O3 — CID 162919545

IUPAC[(3R)-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] acetate
SMILESCC(=O)OCC[C@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3/t16-,18+,19-,21+,22-/m1/s1
InChIKeyNZKLGQRMNDHSPV-JLBAHBRCSA-N
MW352.56 g/mol
LogP5.35
Rot. Bonds6

About [(3R)-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] acetate

[(3R)-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] acetate (PubChem CID 162919545) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [(3R)-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] acetate.

Molecular Properties

Compound Name[(3R)-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] acetate
PubChem CID162919545
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[(3R)-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] acetate
SMILESCC(=O)OCC[C@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3/t16-,18+,19-,21+,22-/m1/s1
InChIKeyNZKLGQRMNDHSPV-JLBAHBRCSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-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] acetate with MolForge

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Related Compounds

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CID 101077957
Labdanolic acid
CID 23844029
Labdanic Acid Methyl Ester
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Labdanediol
CID 11130717
Labdanic Acid
CID 11186394
[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
CID 10591062
5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
CID 3430304
1-(5-hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14239431
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CID 56776325
Labd-13-en-8alpha-,15 diol
CID 49859626
[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate
CID 24983000

Frequently Asked Questions

What is the IUPAC name of [(3R)-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] acetate?
The IUPAC name of [(3R)-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] acetate (CID 162919545) is [(3R)-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] acetate.
What is the SMILES notation for [(3R)-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] acetate?
The canonical SMILES for [(3R)-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] acetate is CC(=O)OCC[C@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [(3R)-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] acetate?
The InChIKey is NZKLGQRMNDHSPV-JLBAHBRCSA-N. The full InChI is InChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3/t16-,18+,19-,21+,22-/m1/s1.
What are the key properties of [(3R)-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] acetate?
[(3R)-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] acetate has a molecular weight of 352.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-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] acetate is sourced from PubChem (CID 162919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).