methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate

C32H52O6 — CID 54573244

IUPACmethyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC(C=C[C@@H]1C(CC=CCCC(C)C(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H52O6/c1-4-5-7-16-27(37-30-17-10-12-23-35-30)20-21-28-26(15-9-6-8-14-25(2)32(33)34-3)19-22-29(28)38-31-18-11-13-24-36-31/h6,9,19-21,25,27-31H,4-5,7-8,10-18,22-24H2,1-3H3/t25?,27?,28-,29-,30?,31?/m1/s1
InChIKeyZYUKIKUYEVSEFD-ULFSYVSNSA-N
MW532.76 g/mol
LogP7.43
Rot. Bonds16

About methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate

methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate (PubChem CID 54573244) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate
PubChem CID54573244
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Namemethyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC(C=C[C@@H]1C(CC=CCCC(C)C(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H52O6/c1-4-5-7-16-27(37-30-17-10-12-23-35-30)20-21-28-26(15-9-6-8-14-25(2)32(33)34-3)19-22-29(28)38-31-18-11-13-24-36-31/h6,9,19-21,25,27-31H,4-5,7-8,10-18,22-24H2,1-3H3/t25?,27?,28-,29-,30?,31?/m1/s1
InChIKeyZYUKIKUYEVSEFD-ULFSYVSNSA-N
XLogP7.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate 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 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate (CID 54573244) is methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate is CCCCCC(C=C[C@@H]1C(CC=CCCC(C)C(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The InChIKey is ZYUKIKUYEVSEFD-ULFSYVSNSA-N. The full InChI is InChI=1S/C32H52O6/c1-4-5-7-16-27(37-30-17-10-12-23-35-30)20-21-28-26(15-9-6-8-14-25(2)32(33)34-3)19-22-29(28)38-31-18-11-13-24-36-31/h6,9,19-21,25,27-31H,4-5,7-8,10-18,22-24H2,1-3H3/t25?,27?,28-,29-,30?,31?/m1/s1.
What are the key properties of methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate has a molecular weight of 532.76 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-7-[(4R,5R)-4-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 54573244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).