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

C20H32O2 — CID 53325968

IUPAC(3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
SMILESC=C1C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)19-17(21)11-15(5)16-10-9-14(4)18(16)20(19)22/h7,9,13,16-22H,5-6,8,10-11H2,1-4H3/t13-,16+,17-,18-,19-,20+/m1/s1
InChIKeyBKGLGOGPWGBWFY-AJTFGXLRSA-N
MW304.47 g/mol
LogP4.25
Rot. Bonds4

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

(3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol (PubChem CID 53325968) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol.

Molecular Properties

Compound Name(3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
PubChem CID53325968
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
SMILESC=C1C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)19-17(21)11-15(5)16-10-9-14(4)18(16)20(19)22/h7,9,13,16-22H,5-6,8,10-11H2,1-4H3/t13-,16+,17-,18-,19-,20+/m1/s1
InChIKeyBKGLGOGPWGBWFY-AJTFGXLRSA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
The IUPAC name of (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol (CID 53325968) is (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol.
What is the SMILES notation for (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
The canonical SMILES for (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol is C=C1C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
The InChIKey is BKGLGOGPWGBWFY-AJTFGXLRSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)19-17(21)11-15(5)16-10-9-14(4)18(16)20(19)22/h7,9,13,16-22H,5-6,8,10-11H2,1-4H3/t13-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
(3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-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 (3aS,4S,5R,6R,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol is sourced from PubChem (CID 53325968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).