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

C22H34O4 — CID 162992153

IUPAC[(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@H]2[C@H](/C(C)=C/C=C/C(C)(C)O)CC[C@]12C
InChIInChI=1S/C22H34O4/c1-14(8-7-11-20(3,4)24)16-9-12-21(5)17(16)10-13-22(6)19(26-22)18(21)25-15(2)23/h7-8,11,16-19,24H,9-10,12-13H2,1-6H3/b11-7+,14-8+/t16-,17-,18+,19-,21-,22+/m0/s1
InChIKeyIHIQGDFNEWQSEQ-TWXPKLRLSA-N
MW362.51 g/mol
LogP4.18
Rot. Bonds4

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

[(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate (PubChem CID 162992153) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate.

Molecular Properties

Compound Name[(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate
PubChem CID162992153
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@H]2[C@H](/C(C)=C/C=C/C(C)(C)O)CC[C@]12C
InChIInChI=1S/C22H34O4/c1-14(8-7-11-20(3,4)24)16-9-12-21(5)17(16)10-13-22(6)19(26-22)18(21)25-15(2)23/h7-8,11,16-19,24H,9-10,12-13H2,1-6H3/b11-7+,14-8+/t16-,17-,18+,19-,21-,22+/m0/s1
InChIKeyIHIQGDFNEWQSEQ-TWXPKLRLSA-N
XLogP4.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate?
The IUPAC name of [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate (CID 162992153) is [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate.
What is the SMILES notation for [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate?
The canonical SMILES for [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate is CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@H]2[C@H](/C(C)=C/C=C/C(C)(C)O)CC[C@]12C.
What is the InChIKey of [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate?
The InChIKey is IHIQGDFNEWQSEQ-TWXPKLRLSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(8-7-11-20(3,4)24)16-9-12-21(5)17(16)10-13-22(6)19(26-22)18(21)25-15(2)23/h7-8,11,16-19,24H,9-10,12-13H2,1-6H3/b11-7+,14-8+/t16-,17-,18+,19-,21-,22+/m0/s1.
What are the key properties of [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate?
[(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate is sourced from PubChem (CID 162992153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).