methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C27H44O5 — CID 57294220

IUPACmethyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCCC(=O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H44O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h10,21,23-25,27H,3-9,11-19H2,1-2H3/t21-,23+,24-,25+,27?/m0/s1
InChIKeyQMCKBHAZZRGFBL-OMUMKSCFSA-N
MW448.64 g/mol
LogP6.14
Rot. Bonds13

About methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 57294220) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID57294220
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namemethyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCCC(=O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H44O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h10,21,23-25,27H,3-9,11-19H2,1-2H3/t21-,23+,24-,25+,27?/m0/s1
InChIKeyQMCKBHAZZRGFBL-OMUMKSCFSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 57294220) is methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCCC(=O)CC[C@@H]1[C@H]2CC(=CCCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is QMCKBHAZZRGFBL-OMUMKSCFSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h10,21,23-25,27H,3-9,11-19H2,1-2H3/t21-,23+,24-,25+,27?/m0/s1.
What are the key properties of methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 448.64 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 57294220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).