(1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid

C27H40O4 — CID 98080945

About (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid

(1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid (PubChem CID 98080945) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid
• PubChem CID: 98080945
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)[C@@H]4C[C@](C)(C(C(=O)O)=CC4=O)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C27H40O4/c1-15(2)7-6-8-16(3)18-9-10-19-23-20(11-12-26(18,19)4)27(5)14-17(24(23)29)22(28)13-21(27)25(30)31/h13,15-20,23H,6-12,14H2,1-5H3,(H,30,31)/t16-,17-,18-,19+,20-,23-,26-,27+/m1/s1
• InChIKey: CPOBSJFACVUGSW-LDFPBUPPSA-N
• XLogP: 5.70
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid?

The IUPAC name of (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid (CID 98080945) is (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid.

What is the SMILES notation for (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid?

The canonical SMILES for (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)[C@@H]4C[C@](C)(C(C(=O)O)=CC4=O)[C@@H]3CC[C@]12C.

What is the InChIKey of (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid?

The InChIKey is CPOBSJFACVUGSW-LDFPBUPPSA-N. The full InChI is InChI=1S/C27H40O4/c1-15(2)7-6-8-16(3)18-9-10-19-23-20(11-12-26(18,19)4)27(5)14-17(24(23)29)22(28)13-21(27)25(30)31/h13,15-20,23H,6-12,14H2,1-5H3,(H,30,31)/t16-,17-,18-,19+,20-,23-,26-,27+/m1/s1.

What are the key properties of (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid?

(1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid has a molecular weight of 428.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid is sourced from PubChem (CID 98080945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).