[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate

C17H30O4 — CID 163082301

IUPAC[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2C[C@](O)(C(C)C)CC[C@@]12C
InChIInChI=1S/C17H30O4/c1-11(2)17(20)9-8-15(4)13(10-17)16(5,19)7-6-14(15)21-12(3)18/h11,13-14,19-20H,6-10H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyVWSRUUYZMKAPCQ-BIVLZKPYSA-N
MW298.42 g/mol
LogP2.66
Rot. Bonds2

About [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 163082301) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID163082301
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2C[C@](O)(C(C)C)CC[C@@]12C
InChIInChI=1S/C17H30O4/c1-11(2)17(20)9-8-15(4)13(10-17)16(5,19)7-6-14(15)21-12(3)18/h11,13-14,19-20H,6-10H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyVWSRUUYZMKAPCQ-BIVLZKPYSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

[(3R,3aS,5aR,6R,9S,9aR,10aR)-9-hydroxy-5a,9-dimethyl-10-methylidene-3-propan-2-yl-2,3,3a,4,5,6,7,8,9a,10a-decahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162902200
[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate
CID 15657295
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
1-methyl-2-nitroso-4-propan-2-ylcyclohexane-1,4-diol
CID 123724975
(1S,6S)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-3-ol
CID 67160199
[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate
CID 132501034
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate (CID 163082301) is [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2C[C@](O)(C(C)C)CC[C@@]12C.
What is the InChIKey of [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is VWSRUUYZMKAPCQ-BIVLZKPYSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(2)17(20)9-8-15(4)13(10-17)16(5,19)7-6-14(15)21-12(3)18/h11,13-14,19-20H,6-10H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 298.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 163082301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).