(2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid

C22H32O3 — CID 25208279

IUPAC(2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid
SMILESC/C=C/[C@H]1C(C)=C[C@H]2C[C@H](C)[C@H](O)C[C@H]2[C@]1(C)/C=C(C)/C=C/C(=O)O
InChIInChI=1S/C22H32O3/c1-6-7-18-15(3)10-17-11-16(4)20(23)12-19(17)22(18,5)13-14(2)8-9-21(24)25/h6-10,13,16-20,23H,11-12H2,1-5H3,(H,24,25)/b7-6+,9-8+,14-13+/t16-,17-,18-,19+,20+,22+/m0/s1
InChIKeyFFRJHWIQULDGGE-CUYCTCHZSA-N
MW344.50 g/mol
LogP4.76
Rot. Bonds4

About (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid (PubChem CID 25208279) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid
PubChem CID25208279
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid
SMILESC/C=C/[C@H]1C(C)=C[C@H]2C[C@H](C)[C@H](O)C[C@H]2[C@]1(C)/C=C(C)/C=C/C(=O)O
InChIInChI=1S/C22H32O3/c1-6-7-18-15(3)10-17-11-16(4)20(23)12-19(17)22(18,5)13-14(2)8-9-21(24)25/h6-10,13,16-20,23H,11-12H2,1-5H3,(H,24,25)/b7-6+,9-8+,14-13+/t16-,17-,18-,19+,20+,22+/m0/s1
InChIKeyFFRJHWIQULDGGE-CUYCTCHZSA-N
XLogP4.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid (CID 25208279) is (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid is C/C=C/[C@H]1C(C)=C[C@H]2C[C@H](C)[C@H](O)C[C@H]2[C@]1(C)/C=C(C)/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid?
The InChIKey is FFRJHWIQULDGGE-CUYCTCHZSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-7-18-15(3)10-17-11-16(4)20(23)12-19(17)22(18,5)13-14(2)8-9-21(24)25/h6-10,13,16-20,23H,11-12H2,1-5H3,(H,24,25)/b7-6+,9-8+,14-13+/t16-,17-,18-,19+,20+,22+/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid has a molecular weight of 344.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,2S,4aR,6S,7R,8aR)-7-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 25208279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).