(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol

C20H32O2 — CID 101316750

IUPAC(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
SMILESC=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=C[C@@H](O)[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)16-10-9-14(4)18-17(21)11-15(5)19(18)20(16)22/h7,11,13,16-22H,4,6,8-10H2,1-3,5H3/t13-,16+,17-,18-,19-,20-/m1/s1
InChIKeyQJVXVFDPRHKWGJ-RTXHNSRMSA-N
MW304.47 g/mol
LogP4.25
Rot. Bonds4

About (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol

(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol (PubChem CID 101316750) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol.

Molecular Properties

Compound Name(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
PubChem CID101316750
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
SMILESC=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=C[C@@H](O)[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)16-10-9-14(4)18-17(21)11-15(5)19(18)20(16)22/h7,11,13,16-22H,4,6,8-10H2,1-3,5H3/t13-,16+,17-,18-,19-,20-/m1/s1
InChIKeyQJVXVFDPRHKWGJ-RTXHNSRMSA-N
XLogP4.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol
CID 10017939
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
(3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 102426665
(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 11106487
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol?
The IUPAC name of (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol (CID 101316750) is (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol.
What is the SMILES notation for (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol?
The canonical SMILES for (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol is C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=C[C@@H](O)[C@@H]12.
What is the InChIKey of (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol?
The InChIKey is QJVXVFDPRHKWGJ-RTXHNSRMSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)16-10-9-14(4)18-17(21)11-15(5)19(18)20(16)22/h7,11,13,16-22H,4,6,8-10H2,1-3,5H3/t13-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol?
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol has a molecular weight of 304.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol is sourced from PubChem (CID 101316750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).