[(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

C22H36O3 — CID 162902200

IUPAC[(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
SMILESC=C1[C@@H]2[C@@](C)(CC[C@H]3[C@@H](C(C)C)CC[C@@H]13)[C@H](OC(C)=O)CC[C@]2(C)O
InChIInChI=1S/C22H36O3/c1-13(2)16-7-8-17-14(3)20-21(5,11-9-18(16)17)19(25-15(4)23)10-12-22(20,6)24/h13,16-20,24H,3,7-12H2,1-2,4-6H3/t16-,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyOQYADRBNFYEUJP-ZIBLJMHNSA-N
MW348.53 g/mol
LogP4.73
Rot. Bonds2

About [(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

[(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 (PubChem CID 162902200) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162902200
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(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
SMILESC=C1[C@@H]2[C@@](C)(CC[C@H]3[C@@H](C(C)C)CC[C@@H]13)[C@H](OC(C)=O)CC[C@]2(C)O
InChIInChI=1S/C22H36O3/c1-13(2)16-7-8-17-14(3)20-21(5,11-9-18(16)17)19(25-15(4)23)10-12-22(20,6)24/h13,16-20,24H,3,7-12H2,1-2,4-6H3/t16-,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyOQYADRBNFYEUJP-ZIBLJMHNSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
CID 162999790
[(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
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(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
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
CID 163113785
[(1R,2R,3R,5S,7R,8S,9S,10R,11S,14R)-5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 163113786
[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate
CID 163023701
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate
CID 23267717
[(14R)-3-hydroxy-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163614087
[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
CID 15119604

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H]2[C@@](C)(CC[C@H]3[C@@H](C(C)C)CC[C@@H]13)[C@H](OC(C)=O)CC[C@]2(C)O.
What is the InChIKey of [(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?
The InChIKey is OQYADRBNFYEUJP-ZIBLJMHNSA-N. The full InChI is InChI=1S/C22H36O3/c1-13(2)16-7-8-17-14(3)20-21(5,11-9-18(16)17)19(25-15(4)23)10-12-22(20,6)24/h13,16-20,24H,3,7-12H2,1-2,4-6H3/t16-,17+,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.53 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162902200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).