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

C20H32O — CID 162973865

IUPAC(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene
SMILESCC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)7-6-8-15(3)16-9-11-19(4)13-18-20(5,21-18)12-10-17(16)19/h7-8,16-18H,6,9-13H2,1-5H3/b15-8+/t16-,17-,18-,19+,20+/m1/s1
InChIKeyASQCCLQPLZWFHT-QKVFJQBQSA-N
MW288.48 g/mol
LogP5.66
Rot. Bonds3

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

(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene (PubChem CID 162973865) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene.

Molecular Properties

Compound Name(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene
PubChem CID162973865
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene
SMILESCC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)7-6-8-15(3)16-9-11-19(4)13-18-20(5,21-18)12-10-17(16)19/h7-8,16-18H,6,9-13H2,1-5H3/b15-8+/t16-,17-,18-,19+,20+/m1/s1
InChIKeyASQCCLQPLZWFHT-QKVFJQBQSA-N
XLogP5.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 53320097
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
Clavufuranolide B
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(3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol
CID 11781684
2,5-Dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
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2-(1,5,9-Trimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-13-yl)propan-2-ol
CID 74960055
(1S,4S,6S,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 162887588
(1S,3R,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 162927652
(3E,5S)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,6-diene-2,5-diol
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(1S,2S,5S,7S,11S)-2,5-dimethyl-10-methylidene-2-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecane
CID 16744478

Frequently Asked Questions

What is the IUPAC name of (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
The IUPAC name of (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene (CID 162973865) is (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene.
What is the SMILES notation for (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
The canonical SMILES for (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene is CC(C)=CC/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 (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
The InChIKey is ASQCCLQPLZWFHT-QKVFJQBQSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)7-6-8-15(3)16-9-11-19(4)13-18-20(5,21-18)12-10-17(16)19/h7-8,16-18H,6,9-13H2,1-5H3/b15-8+/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene?
(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene has a molecular weight of 288.48 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-5-[(2E)-6-methylhepta-2,5-dien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxirene is sourced from PubChem (CID 162973865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).