(1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid

C25H36O2 — CID 3013542

IUPAC(1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C=C[C@H]4C(C(=O)O)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H36O2/c1-15(2)17-10-11-24(4)12-13-25(5)14-20-16(3)6-7-18(20)19(23(26)27)8-9-21(25)22(17)24/h6-8,16-18,20-22H,1,9-14H2,2-5H3,(H,26,27)/t16-,17+,18-,20-,21-,22-,24-,25+/m0/s1
InChIKeyXYGOQXIIYXSIFJ-DGHBLSDNSA-N
MW368.56 g/mol
LogP6.25
Rot. Bonds2

About (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid

(1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid (PubChem CID 3013542) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid
PubChem CID3013542
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C=C[C@H]4C(C(=O)O)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H36O2/c1-15(2)17-10-11-24(4)12-13-25(5)14-20-16(3)6-7-18(20)19(23(26)27)8-9-21(25)22(17)24/h6-8,16-18,20-22H,1,9-14H2,2-5H3,(H,26,27)/t16-,17+,18-,20-,21-,22-,24-,25+/m0/s1
InChIKeyXYGOQXIIYXSIFJ-DGHBLSDNSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid?
The IUPAC name of (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid (CID 3013542) is (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid.
What is the SMILES notation for (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid?
The canonical SMILES for (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid is C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C=C[C@H]4C(C(=O)O)=CC[C@H]3[C@H]12.
What is the InChIKey of (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid?
The InChIKey is XYGOQXIIYXSIFJ-DGHBLSDNSA-N. The full InChI is InChI=1S/C25H36O2/c1-15(2)17-10-11-24(4)12-13-25(5)14-20-16(3)6-7-18(20)19(23(26)27)8-9-21(25)22(17)24/h6-8,16-18,20-22H,1,9-14H2,2-5H3,(H,26,27)/t16-,17+,18-,20-,21-,22-,24-,25+/m0/s1.
What are the key properties of (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid?
(1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid has a molecular weight of 368.56 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid is sourced from PubChem (CID 3013542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).