methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate

C23H40O5 — CID 90673935

IUPACmethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(O)C(C)(C)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-5-6-12-21(26)23(2,3)15-14-18-17(19(24)16-20(18)25)11-9-7-8-10-13-22(27)28-4/h14-15,17-18,20-21,25-26H,5-13,16H2,1-4H3/b15-14+/t17-,18-,20-,21?/m1/s1
InChIKeyDWQJMQKCTQUQTL-VPEQXMQXSA-N
MW396.57 g/mol
LogP4.20
Rot. Bonds13

About methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 90673935) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID90673935
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(O)C(C)(C)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-5-6-12-21(26)23(2,3)15-14-18-17(19(24)16-20(18)25)11-9-7-8-10-13-22(27)28-4/h14-15,17-18,20-21,25-26H,5-13,16H2,1-4H3/b15-14+/t17-,18-,20-,21?/m1/s1
InChIKeyDWQJMQKCTQUQTL-VPEQXMQXSA-N
XLogP4.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 90673935) is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCC(O)C(C)(C)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is DWQJMQKCTQUQTL-VPEQXMQXSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-12-21(26)23(2,3)15-14-18-17(19(24)16-20(18)25)11-9-7-8-10-13-22(27)28-4/h14-15,17-18,20-21,25-26H,5-13,16H2,1-4H3/b15-14+/t17-,18-,20-,21?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 396.57 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-3,3-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 90673935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).