(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C26H38O7 — CID 59990019

IUPAC(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCC(=O)OCCCCC1C(C)C(OC(C)=O)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C26H38O7/c1-15(2)21-10-19-12-25(14-27,26(21,13-19)24(30)31)22-11-23(33-18(5)29)16(3)20(22)8-6-7-9-32-17(4)28/h10,14-16,19-20,22-23H,6-9,11-13H2,1-5H3,(H,30,31)/t16?,19?,20?,22?,23?,25-,26+/m0/s1
InChIKeyJQRVWUVUHYFNME-MVYPHIABSA-N
MW462.58 g/mol
LogP4.19
Rot. Bonds10

About (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 59990019) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID59990019
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCC(=O)OCCCCC1C(C)C(OC(C)=O)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C26H38O7/c1-15(2)21-10-19-12-25(14-27,26(21,13-19)24(30)31)22-11-23(33-18(5)29)16(3)20(22)8-6-7-9-32-17(4)28/h10,14-16,19-20,22-23H,6-9,11-13H2,1-5H3,(H,30,31)/t16?,19?,20?,22?,23?,25-,26+/m0/s1
InChIKeyJQRVWUVUHYFNME-MVYPHIABSA-N
XLogP4.19
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 59990019) is (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CC(=O)OCCCCC1C(C)C(OC(C)=O)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2.
What is the InChIKey of (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is JQRVWUVUHYFNME-MVYPHIABSA-N. The full InChI is InChI=1S/C26H38O7/c1-15(2)21-10-19-12-25(14-27,26(21,13-19)24(30)31)22-11-23(33-18(5)29)16(3)20(22)8-6-7-9-32-17(4)28/h10,14-16,19-20,22-23H,6-9,11-13H2,1-5H3,(H,30,31)/t16?,19?,20?,22?,23?,25-,26+/m0/s1.
What are the key properties of (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 462.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 59990019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).