[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate

C22H36O3 — CID 163038068

IUPAC[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@H]21
InChIInChI=1S/C22H36O3/c1-14(2)8-7-9-15(3)18-12-13-22(6,25-17(5)23)19-11-10-16(4)20(19)21(18)24/h8,10,15,18-21,24H,7,9,11-13H2,1-6H3/t15-,18+,19-,20-,21-,22+/m1/s1
InChIKeyMHOLMIQCQJUWJL-GWACVJJOSA-N
MW348.53 g/mol
LogP5.04
Rot. Bonds5

About [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate

[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate (PubChem CID 163038068) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate
PubChem CID163038068
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@H]21
InChIInChI=1S/C22H36O3/c1-14(2)8-7-9-15(3)18-12-13-22(6,25-17(5)23)19-11-10-16(4)20(19)21(18)24/h8,10,15,18-21,24H,7,9,11-13H2,1-6H3/t15-,18+,19-,20-,21-,22+/m1/s1
InChIKeyMHOLMIQCQJUWJL-GWACVJJOSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate with MolForge

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Related Compounds

(3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164270
Dictyol C
CID 53324659
2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate
CID 44575145
dictyol H
CID 180719
[(3aS,4S,5R,6R,8aR)-4-acetyloxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
CID 164609152
[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate
CID 164614123
[(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
CID 164614584
[(3aS,4S,5S,6R,8aR)-4-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
CID 164623298
3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164269
(3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164271
2-[(2R,5S)-5-[(3aS,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate
CID 21726359
[(1R,3aS,4R,5S,8aR)-4-hydroxy-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate
CID 21773466

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate?
The IUPAC name of [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate (CID 163038068) is [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate?
The canonical SMILES for [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate is CC(=O)O[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@H]21.
What is the InChIKey of [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate?
The InChIKey is MHOLMIQCQJUWJL-GWACVJJOSA-N. The full InChI is InChI=1S/C22H36O3/c1-14(2)8-7-9-15(3)18-12-13-22(6,25-17(5)23)19-11-10-16(4)20(19)21(18)24/h8,10,15,18-21,24H,7,9,11-13H2,1-6H3/t15-,18+,19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate?
[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate is sourced from PubChem (CID 163038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).