(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran

C20H30O — CID 163035558

IUPAC(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
SMILESC=C1CC[C@@H]2[C@@H](O[C@@H](C=C(C)C)C[C@H]2C)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H30O/c1-12(2)10-16-11-15(5)18-9-6-13(3)17-8-7-14(4)19(17)20(18)21-16/h7,10,15-20H,3,6,8-9,11H2,1-2,4-5H3/t15-,16+,17+,18+,19-,20-/m1/s1
InChIKeySJRLAXDCOGHISS-UHBLESBASA-N
MW286.46 g/mol
LogP5.29
Rot. Bonds1

About (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran

(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran (PubChem CID 163035558) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran.

Molecular Properties

Compound Name(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
PubChem CID163035558
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
SMILESC=C1CC[C@@H]2[C@@H](O[C@@H](C=C(C)C)C[C@H]2C)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H30O/c1-12(2)10-16-11-15(5)18-9-6-13(3)17-8-7-14(4)19(17)20(18)21-16/h7,10,15-20H,3,6,8-9,11H2,1-2,4-5H3/t15-,16+,17+,18+,19-,20-/m1/s1
InChIKeySJRLAXDCOGHISS-UHBLESBASA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran?
The IUPAC name of (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran (CID 163035558) is (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran.
What is the SMILES notation for (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran?
The canonical SMILES for (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran is C=C1CC[C@@H]2[C@@H](O[C@@H](C=C(C)C)C[C@H]2C)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran?
The InChIKey is SJRLAXDCOGHISS-UHBLESBASA-N. The full InChI is InChI=1S/C20H30O/c1-12(2)10-16-11-15(5)18-9-6-13(3)17-8-7-14(4)19(17)20(18)21-16/h7,10,15-20H,3,6,8-9,11H2,1-2,4-5H3/t15-,16+,17+,18+,19-,20-/m1/s1.
What are the key properties of (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran?
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran has a molecular weight of 286.46 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran is sourced from PubChem (CID 163035558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).