(1aS,2S,2aS,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]oxiren-2-ol

C20H30O2 — CID 162945639

IUPAC(1aS,2S,2aS,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]oxiren-2-ol
SMILESC=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)7-6-8-14(3)15-9-11-19(4)16(15)10-12-20(5)18(22-20)17(19)21/h6-8,15-18,21H,1,9-12H2,2-5H3/b7-6+,14-8+/t15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyFGAJKFKCAIFNLR-JTZXWVNQSA-N
MW302.46 g/mol
LogP4.41
Rot. Bonds3

About (1aS,2S,2aS,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]oxiren-2-ol

(1aS,2S,2aS,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]oxiren-2-ol (PubChem CID 162945639) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1aS,2S,2aS,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]oxiren-2-ol.

Molecular Properties

Compound Name(1aS,2S,2aS,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]oxiren-2-ol
PubChem CID162945639
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1aS,2S,2aS,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]oxiren-2-ol
SMILESC=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)7-6-8-14(3)15-9-11-19(4)16(15)10-12-20(5)18(22-20)17(19)21/h6-8,15-18,21H,1,9-12H2,2-5H3/b7-6+,14-8+/t15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyFGAJKFKCAIFNLR-JTZXWVNQSA-N
XLogP4.41
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,2S,2aS,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]oxiren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,2aS,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]oxiren-2-ol?
The IUPAC name of (1aS,2S,2aS,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]oxiren-2-ol (CID 162945639) is (1aS,2S,2aS,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]oxiren-2-ol.
What is the SMILES notation for (1aS,2S,2aS,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]oxiren-2-ol?
The canonical SMILES for (1aS,2S,2aS,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]oxiren-2-ol is C=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1aS,2S,2aS,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]oxiren-2-ol?
The InChIKey is FGAJKFKCAIFNLR-JTZXWVNQSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)7-6-8-14(3)15-9-11-19(4)16(15)10-12-20(5)18(22-20)17(19)21/h6-8,15-18,21H,1,9-12H2,2-5H3/b7-6+,14-8+/t15-,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (1aS,2S,2aS,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]oxiren-2-ol?
(1aS,2S,2aS,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]oxiren-2-ol has a molecular weight of 302.46 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,2aS,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]oxiren-2-ol is sourced from PubChem (CID 162945639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).