(1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene

C20H30O — CID 162851492

IUPAC(1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene
SMILESC=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O/c1-14(2)7-6-8-15(3)16-9-11-19(4)13-18-20(5,21-18)12-10-17(16)19/h6-8,16-18H,1,9-13H2,2-5H3/b7-6+,15-8+/t16-,17-,18-,19+,20+/m0/s1
InChIKeyLVJASFIHCIIUER-FSTSCSLQSA-N
MW286.46 g/mol
LogP5.44
Rot. Bonds3

About (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene

(1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene (PubChem CID 162851492) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene.

Molecular Properties

Compound Name(1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene
PubChem CID162851492
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene
SMILESC=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O/c1-14(2)7-6-8-15(3)16-9-11-19(4)13-18-20(5,21-18)12-10-17(16)19/h6-8,16-18H,1,9-13H2,2-5H3/b7-6+,15-8+/t16-,17-,18-,19+,20+/m0/s1
InChIKeyLVJASFIHCIIUER-FSTSCSLQSA-N
XLogP5.44
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
The IUPAC name of (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene (CID 162851492) is (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene.
What is the SMILES notation for (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
The canonical SMILES for (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene is C=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
The InChIKey is LVJASFIHCIIUER-FSTSCSLQSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)7-6-8-15(3)16-9-11-19(4)13-18-20(5,21-18)12-10-17(16)19/h6-8,16-18H,1,9-13H2,2-5H3/b7-6+,15-8+/t16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
(1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene has a molecular weight of 286.46 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aR,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene is sourced from PubChem (CID 162851492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).