(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

C20H32O3 — CID 163021625

IUPAC(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
SMILESC=C([C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12)[C@@H](O)/C=C/C(C)(C)O
InChIInChI=1S/C20H32O3/c1-13(16(21)8-9-18(2,3)22)14-6-10-19(4)12-17-20(5,23-17)11-7-15(14)19/h8-9,14-17,21-22H,1,6-7,10-12H2,2-5H3/b9-8+/t14-,15-,16+,17-,19+,20+/m1/s1
InChIKeyZWHMNPKOSMHLTD-IICBUUCQSA-N
MW320.47 g/mol
LogP3.60
Rot. Bonds4

About (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

(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 (PubChem CID 163021625) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163021625
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESC=C([C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12)[C@@H](O)/C=C/C(C)(C)O
InChIInChI=1S/C20H32O3/c1-13(16(21)8-9-18(2,3)22)14-6-10-19(4)12-17-20(5,23-17)11-7-15(14)19/h8-9,14-17,21-22H,1,6-7,10-12H2,2-5H3/b9-8+/t14-,15-,16+,17-,19+,20+/m1/s1
InChIKeyZWHMNPKOSMHLTD-IICBUUCQSA-N
XLogP3.60
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 163021625) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C([C@H]1CC[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@H]12)[C@@H](O)/C=C/C(C)(C)O.
What is the InChIKey of (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?
The InChIKey is ZWHMNPKOSMHLTD-IICBUUCQSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(16(21)8-9-18(2,3)22)14-6-10-19(4)12-17-20(5,23-17)11-7-15(14)19/h8-9,14-17,21-22H,1,6-7,10-12H2,2-5H3/b9-8+/t14-,15-,16+,17-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163021625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).