5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid

C26H36O3 — CID 91277290

IUPAC5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCOC[C@@H]1[C@H](C=CC(C)=CC(=O)O)[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H36O3/c1-17(14-23(27)28)8-10-20-22(16-29-7)26(20,6)18-9-11-19-21(15-18)25(4,5)13-12-24(19,2)3/h8-11,14-15,20,22H,12-13,16H2,1-7H3,(H,27,28)/t20-,22+,26+/m0/s1
InChIKeyLLPALHYEEHKOOI-UNIVCBNLSA-N
MW396.57 g/mol
LogP5.77
Rot. Bonds6

About 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid

5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 91277290) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID91277290
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCOC[C@@H]1[C@H](C=CC(C)=CC(=O)O)[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H36O3/c1-17(14-23(27)28)8-10-20-22(16-29-7)26(20,6)18-9-11-19-21(15-18)25(4,5)13-12-24(19,2)3/h8-11,14-15,20,22H,12-13,16H2,1-7H3,(H,27,28)/t20-,22+,26+/m0/s1
InChIKeyLLPALHYEEHKOOI-UNIVCBNLSA-N
XLogP5.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid (CID 91277290) is 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid is COC[C@@H]1[C@H](C=CC(C)=CC(=O)O)[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is LLPALHYEEHKOOI-UNIVCBNLSA-N. The full InChI is InChI=1S/C26H36O3/c1-17(14-23(27)28)8-10-20-22(16-29-7)26(20,6)18-9-11-19-21(15-18)25(4,5)13-12-24(19,2)3/h8-11,14-15,20,22H,12-13,16H2,1-7H3,(H,27,28)/t20-,22+,26+/m0/s1.
What are the key properties of 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 396.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 91277290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).