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

C17H28O3 — CID 10016534

IUPAC2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C17H28O3/c1-11-6-7-15(19)17(5)9-8-13(10-14(11)17)16(3,4)20-12(2)18/h10-11,13,15,19H,6-9H2,1-5H3/t11-,13+,15+,17+/m0/s1
InChIKeyFORUHHDUOITCNL-BYMSMCERSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

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

2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate (PubChem CID 10016534) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate
PubChem CID10016534
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C17H28O3/c1-11-6-7-15(19)17(5)9-8-13(10-14(11)17)16(3,4)20-12(2)18/h10-11,13,15,19H,6-9H2,1-5H3/t11-,13+,15+,17+/m0/s1
InChIKeyFORUHHDUOITCNL-BYMSMCERSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Spiro(5.5)undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate
CID 10038462
Spiro[5.5]undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate, (6S,11S)-rel-
CID 138665667
[(2S,4R,4aS,9S,11aR,11bS)-2-acetyloxy-9-hydroxy-4,9,11b-trimethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalen-4-yl]methyl acetate
CID 145981403
Kaempulchraol Q
CID 122397561
[5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
CID 75368757
[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] acetate
CID 145979005
[(1R,3S,4aS,4bR,7S,10aS)-3-acetyloxy-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 145987654
[(1R,3S,4aS,4bR,7S,10aS)-3-acetyloxy-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 145987720
[(3R,4aS,9S,11aR,11bS)-9-hydroxy-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalen-3-yl] acetate
CID 145991316
[(2R,4aS,4bR,7S,10aS)-7-(hydroxymethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] acetate
CID 145993920
[(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 71725772
[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate
CID 71725774

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate (CID 10016534) is 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1.
What is the InChIKey of 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate?
The InChIKey is FORUHHDUOITCNL-BYMSMCERSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-6-7-15(19)17(5)9-8-13(10-14(11)17)16(3,4)20-12(2)18/h10-11,13,15,19H,6-9H2,1-5H3/t11-,13+,15+,17+/m0/s1.
What are the key properties of 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate?
2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate is sourced from PubChem (CID 10016534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).