(1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol

C20H30O2 — CID 72946815

IUPAC(1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
SMILESC=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)/C=C/C=C(/C)CO
InChIInChI=1S/C20H30O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,15-18,21-22H,2,7-9,11-12H2,1,3-4H3/b10-5+,13-6-/t15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyJPLBDWOXWVPINR-IGDKETGQSA-N
MW302.46 g/mol
LogP3.86
Rot. Bonds3

About (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol

(1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol (PubChem CID 72946815) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol.

Molecular Properties

Compound Name(1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
PubChem CID72946815
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
SMILESC=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)/C=C/C=C(/C)CO
InChIInChI=1S/C20H30O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,15-18,21-22H,2,7-9,11-12H2,1,3-4H3/b10-5+,13-6-/t15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyJPLBDWOXWVPINR-IGDKETGQSA-N
XLogP3.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol with MolForge

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Related Compounds

(2E,4E)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
CID 76320822
(1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
CID 76324485
(1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-1-methoxy-4-methylpent-2-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
CID 76328042
(1S,1aR,4aR,7S,7aS,7bR)-1-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
CID 76331706
(1S,1aR,4aR,7S,7aS,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
CID 76335310
(Z,4S)-5-[(1S,1aR,4aR,7R,7aS,7bS)-1,7-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-methylpent-2-ene-1,4-diol
CID 76335311
(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
(1S,1aR,4aR,7S,7aR,7bR)-1,7-dimethyl-4-methylidene-1-[(1E)-4-methylpenta-1,3-dienyl]-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
CID 101792538
(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
(2Z,4E)-5-[(1R,1aR,4aS,7R,7aS,7bS)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
CID 11460796
(2Z,4E)-5-[(1S,1aS,4aR,7S,7aR,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
CID 162859518
(1S,1aR,4aS,7S,7aR,7bR)-1,7-dimethyl-4-methylidene-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
CID 21583501

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
The IUPAC name of (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol (CID 72946815) is (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol.
What is the SMILES notation for (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
The canonical SMILES for (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol is C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)/C=C/C=C(/C)CO.
What is the InChIKey of (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
The InChIKey is JPLBDWOXWVPINR-IGDKETGQSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,15-18,21-22H,2,7-9,11-12H2,1,3-4H3/b10-5+,13-6-/t15-,16+,17+,18+,19-,20-/m0/s1.
What are the key properties of (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol?
(1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol has a molecular weight of 302.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,4aR,7S,7aR,7bR)-1-[(1E,3Z)-5-hydroxy-4-methylpenta-1,3-dienyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol is sourced from PubChem (CID 72946815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).