(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid

C29H38O3 — CID 59218468

About (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid

(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid (PubChem CID 59218468) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
• PubChem CID: 59218468
• Molecular Formula: C29H38O3
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.28
• IUPAC Name: (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
• SMILES: CC(C)=CC[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C29H38O3/c1-20(2)7-9-23(18-27(30)31)22-10-12-24(13-11-22)32-19-21-8-14-25-26(17-21)29(5,6)16-15-28(25,3)4/h7-8,10-14,17,23H,9,15-16,18-19H2,1-6H3,(H,30,31)/t23-/m0/s1
• InChIKey: SASUMSURCONIEU-QHCPKHFHSA-N
• XLogP: 7.53
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid?

The IUPAC name of (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid (CID 59218468) is (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid.

What is the SMILES notation for (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid?

The canonical SMILES for (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid is CC(C)=CC[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid?

The InChIKey is SASUMSURCONIEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38O3/c1-20(2)7-9-23(18-27(30)31)22-10-12-24(13-11-22)32-19-21-8-14-25-26(17-21)29(5,6)16-15-28(25,3)4/h7-8,10-14,17,23H,9,15-16,18-19H2,1-6H3,(H,30,31)/t23-/m0/s1.

What are the key properties of (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid?

(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid has a molecular weight of 434.62 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid is sourced from PubChem (CID 59218468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).