(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C26H36O5 — CID 5275739

IUPAC(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)OC2CCCCC2)[C@]13C(=O)O
InChIInChI=1S/C26H36O5/c1-15(2)21-11-17-12-24(14-27)20-10-9-16(3)19(20)13-25(17,26(21,24)22(28)29)23(30)31-18-7-5-4-6-8-18/h11,14-20H,4-10,12-13H2,1-3H3,(H,28,29)/t16-,17?,19-,20-,24+,25?,26+/m1/s1
InChIKeyGOPLECLSPSZDAM-LCTFQANOSA-N
MW428.57 g/mol
LogP4.79
Rot. Bonds5

About (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 5275739) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID5275739
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)OC2CCCCC2)[C@]13C(=O)O
InChIInChI=1S/C26H36O5/c1-15(2)21-11-17-12-24(14-27)20-10-9-16(3)19(20)13-25(17,26(21,24)22(28)29)23(30)31-18-7-5-4-6-8-18/h11,14-20H,4-10,12-13H2,1-3H3,(H,28,29)/t16-,17?,19-,20-,24+,25?,26+/m1/s1
InChIKeyGOPLECLSPSZDAM-LCTFQANOSA-N
XLogP4.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 5275739) is (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)OC2CCCCC2)[C@]13C(=O)O.
What is the InChIKey of (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is GOPLECLSPSZDAM-LCTFQANOSA-N. The full InChI is InChI=1S/C26H36O5/c1-15(2)21-11-17-12-24(14-27)20-10-9-16(3)19(20)13-25(17,26(21,24)22(28)29)23(30)31-18-7-5-4-6-8-18/h11,14-20H,4-10,12-13H2,1-3H3,(H,28,29)/t16-,17?,19-,20-,24+,25?,26+/m1/s1.
What are the key properties of (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 428.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 5275739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).