[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate

C17H28O3 — CID 14313702

IUPAC[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O)[C@@H](C(C)C)CC[C@]2(C)CC=C1C
InChIInChI=1S/C17H28O3/c1-11(2)14-7-9-16(5)8-6-12(3)15(20-13(4)18)10-17(14,16)19/h6,11,14-15,19H,7-10H2,1-5H3/t14-,15-,16+,17+/m1/s1
InChIKeyWNPRWXZHNMYWHE-NCOADZHNSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

About [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate

[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate (PubChem CID 14313702) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate
PubChem CID14313702
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O)[C@@H](C(C)C)CC[C@]2(C)CC=C1C
InChIInChI=1S/C17H28O3/c1-11(2)14-7-9-16(5)8-6-12(3)15(20-13(4)18)10-17(14,16)19/h6,11,14-15,19H,7-10H2,1-5H3/t14-,15-,16+,17+/m1/s1
InChIKeyWNPRWXZHNMYWHE-NCOADZHNSA-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'}

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Related Compounds

Vetivert acetate
CID 8347
[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
CID 44575873
[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
CID 54597865
Pacificin H(rel)
CID 21574269
Schisanwilsonene B
CID 42638974
[(1R,3aR,4E,6R,8E,10S,12S,12aS)-12-hydroxy-1-(1-hydroxy-1-methyl-ethyl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-10-yl] acetate
CID 6480216
Sphaerollane I
CID 46231445
[(1R,3S,3aS,8R,8aR)-8-acetyloxy-3,6,8a-trimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-1-yl] (Z)-2-methylbut-2-enoate
CID 145963215
[(1R,3S,3aS,8R,8aS)-8-hydroxy-3,6,8a-trimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-1-yl] (Z)-2-methylbut-2-enoate
CID 145963474
Acetoxyodontoschismenol
CID 11210243
[(1R,3aR,5E,9E,11R,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-11-yl] acetate
CID 23428016
[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate
CID 23428017

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate?
The IUPAC name of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate (CID 14313702) is [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate.
What is the SMILES notation for [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate?
The canonical SMILES for [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O)[C@@H](C(C)C)CC[C@]2(C)CC=C1C.
What is the InChIKey of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate?
The InChIKey is WNPRWXZHNMYWHE-NCOADZHNSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)14-7-9-16(5)8-6-12(3)15(20-13(4)18)10-17(14,16)19/h6,11,14-15,19H,7-10H2,1-5H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate?
[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-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 [(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] acetate is sourced from PubChem (CID 14313702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).