methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate

C32H52O8 — CID 57167631

IUPACmethyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCCC[C@H](C)C[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C32H52O8/c1-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36-3)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,4-15,18-22H2,1-3H3/t23-,25+,26+,27+,29+,31?,32?/m0/s1
InChIKeyNNJSGJHUCUQRRX-JCOPQPHLSA-N
MW564.76 g/mol
LogP6.09
Rot. Bonds17

About methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate

methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate (PubChem CID 57167631) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
PubChem CID57167631
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCCC[C@H](C)C[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C32H52O8/c1-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36-3)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,4-15,18-22H2,1-3H3/t23-,25+,26+,27+,29+,31?,32?/m0/s1
InChIKeyNNJSGJHUCUQRRX-JCOPQPHLSA-N
XLogP6.09
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
CID 57264734
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10770403
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
CID 70634653
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 70478991
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate (CID 57167631) is methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate is CCC[C@H](C)C[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
The InChIKey is NNJSGJHUCUQRRX-JCOPQPHLSA-N. The full InChI is InChI=1S/C32H52O8/c1-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36-3)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,4-15,18-22H2,1-3H3/t23-,25+,26+,27+,29+,31?,32?/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate has a molecular weight of 564.76 g/mol, XLogP of 6.09, 17 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)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 57167631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).