methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate

C31H48O8 — CID 70588457

IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
SMILESCC#CCCC(C)(C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC1CCCCO1
InChIInChI=1S/C31H48O8/c1-6-7-13-19-31(4,39-30-17-12-14-21-36-30)20-18-26-25(15-10-8-9-11-16-29(34)35-5)27(37-23(2)32)22-28(26)38-24(3)33/h18,20,25-28,30H,8-17,19,21-22H2,1-5H3/t25-,26-,27+,28-,30?,31?/m1/s1
InChIKeyXITUMLFLFYIUMA-BKUUTSKLSA-N
MW548.72 g/mol
LogP5.66
Rot. Bonds15

About methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate (PubChem CID 70588457) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
PubChem CID70588457
Molecular FormulaC31H48O8
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
SMILESCC#CCCC(C)(C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC1CCCCO1
InChIInChI=1S/C31H48O8/c1-6-7-13-19-31(4,39-30-17-12-14-21-36-30)20-18-26-25(15-10-8-9-11-16-29(34)35-5)27(37-23(2)32)22-28(26)38-24(3)33/h18,20,25-28,30H,8-17,19,21-22H2,1-5H3/t25-,26-,27+,28-,30?,31?/m1/s1
InChIKeyXITUMLFLFYIUMA-BKUUTSKLSA-N
XLogP5.66
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate (CID 70588457) is methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate is CC#CCCC(C)(C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate?
The InChIKey is XITUMLFLFYIUMA-BKUUTSKLSA-N. The full InChI is InChI=1S/C31H48O8/c1-6-7-13-19-31(4,39-30-17-12-14-21-36-30)20-18-26-25(15-10-8-9-11-16-29(34)35-5)27(37-23(2)32)22-28(26)38-24(3)33/h18,20,25-28,30H,8-17,19,21-22H2,1-5H3/t25-,26-,27+,28-,30?,31?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate has a molecular weight of 548.72 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate is sourced from PubChem (CID 70588457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).