(1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid

C29H42O4 — CID 131752067

About (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid

(1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid (PubChem CID 131752067) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid
• PubChem CID: 131752067
• Molecular Formula: C29H42O4
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.31
• IUPAC Name: (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)C=CC(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18?,19-,20?,21?,22?,26+,27-,28+,29-/m1/s1
• InChIKey: CMDOQXSBVNWCEM-CUKFFHCFSA-N
• XLogP: 6.57
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
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 (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid?

The IUPAC name of (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid (CID 131752067) is (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid.

What is the SMILES notation for (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid?

The canonical SMILES for (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)C=CC(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid?

The InChIKey is CMDOQXSBVNWCEM-CUKFFHCFSA-N. The full InChI is InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18?,19-,20?,21?,22?,26+,27-,28+,29-/m1/s1.

What are the key properties of (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid?

(1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid has a molecular weight of 454.65 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid is sourced from PubChem (CID 131752067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).