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

C23H40O6 — CID 6436041

IUPACmethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(OC)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O6/c1-5-6-15-23(2,29-4)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-3/h13-14,17-18,20-21,25-26H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,20-,21-,23?/m1/s1
InChIKeyGGDWDKDPRJFMHD-ZXYUVVQBSA-N
MW412.57 g/mol
LogP3.58
Rot. Bonds14

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

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 6436041) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID6436041
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(OC)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O6/c1-5-6-15-23(2,29-4)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-3/h13-14,17-18,20-21,25-26H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,20-,21-,23?/m1/s1
InChIKeyGGDWDKDPRJFMHD-ZXYUVVQBSA-N
XLogP3.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 6436041) is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCC(C)(OC)[C@H](O)/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,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is GGDWDKDPRJFMHD-ZXYUVVQBSA-N. The full InChI is InChI=1S/C23H40O6/c1-5-6-15-23(2,29-4)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-3/h13-14,17-18,20-21,25-26H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,20-,21-,23?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 412.57 g/mol, XLogP of 3.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 6436041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).