(1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C25H36O4 — CID 163018778

About (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 163018778) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 163018778
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(=O)C=C(C)C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
• InChI: InChI=1S/C25H36O4/c1-15(2)12-21(26)29-20-9-10-23(4)18(24(20,5)22(27)28)8-11-25-13-16(3)17(14-25)6-7-19(23)25/h12,17-20H,3,6-11,13-14H2,1-2,4-5H3,(H,27,28)/t17-,18+,19+,20+,23-,24+,25-/m1/s1
• InChIKey: DUZGUACOKZYMFB-QLWVPMSBSA-N
• XLogP: 5.53
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The IUPAC name of (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 163018778) is (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

What is the SMILES notation for (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The canonical SMILES for (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(=O)C=C(C)C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3.

What is the InChIKey of (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is DUZGUACOKZYMFB-QLWVPMSBSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(2)12-21(26)29-20-9-10-23(4)18(24(20,5)22(27)28)8-11-25-13-16(3)17(14-25)6-7-19(23)25/h12,17-20H,3,6-11,13-14H2,1-2,4-5H3,(H,27,28)/t17-,18+,19+,20+,23-,24+,25-/m1/s1.

What are the key properties of (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

(1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 163018778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).