(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

C20H28O2 — CID 162859518

IUPAC(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
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)C=O
InChIInChI=1S/C20H28O2/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/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6-/t15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyOAIHJXPEYJVLCP-WFFUCKKXSA-N
MW300.44 g/mol
LogP4.07
Rot. Bonds3

About (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

(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 (PubChem CID 162859518) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162859518
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(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
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)C=O
InChIInChI=1S/C20H28O2/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/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6-/t15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyOAIHJXPEYJVLCP-WFFUCKKXSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)C=O.
What is the InChIKey of (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?
The InChIKey is OAIHJXPEYJVLCP-WFFUCKKXSA-N. The full InChI is InChI=1S/C20H28O2/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/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6-/t15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162859518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).