(2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol

C19H32O — CID 142805273

IUPAC(2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol
SMILESCC(/C=C/[C@H]1CCCCC2C(C)CCC[C@@]21C)=C\CO
InChIInChI=1S/C19H32O/c1-15(12-14-20)10-11-17-8-4-5-9-18-16(2)7-6-13-19(17,18)3/h10-12,16-18,20H,4-9,13-14H2,1-3H3/b11-10+,15-12+/t16?,17-,18?,19-/m1/s1
InChIKeyOPLZXMYWFXTPSE-SAPLSIBUSA-N
MW276.46 g/mol
LogP5.11
Rot. Bonds3

About (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol

(2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol (PubChem CID 142805273) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol
PubChem CID142805273
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol
SMILESCC(/C=C/[C@H]1CCCCC2C(C)CCC[C@@]21C)=C\CO
InChIInChI=1S/C19H32O/c1-15(12-14-20)10-11-17-8-4-5-9-18-16(2)7-6-13-19(17,18)3/h10-12,16-18,20H,4-9,13-14H2,1-3H3/b11-10+,15-12+/t16?,17-,18?,19-/m1/s1
InChIKeyOPLZXMYWFXTPSE-SAPLSIBUSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
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(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol?
The IUPAC name of (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol (CID 142805273) is (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol.
What is the SMILES notation for (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol?
The canonical SMILES for (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol is CC(/C=C/[C@H]1CCCCC2C(C)CCC[C@@]21C)=C\CO.
What is the InChIKey of (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol?
The InChIKey is OPLZXMYWFXTPSE-SAPLSIBUSA-N. The full InChI is InChI=1S/C19H32O/c1-15(12-14-20)10-11-17-8-4-5-9-18-16(2)7-6-13-19(17,18)3/h10-12,16-18,20H,4-9,13-14H2,1-3H3/b11-10+,15-12+/t16?,17-,18?,19-/m1/s1.
What are the key properties of (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol?
(2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol has a molecular weight of 276.46 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(4aS,5R)-1,4a-dimethyl-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-5-yl]-3-methylpenta-2,4-dien-1-ol is sourced from PubChem (CID 142805273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).