methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate

C27H40O5 — CID 11955408

IUPACmethyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
SMILESCCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)OC)c2)CCC1
InChIInChI=1S/C27H40O5/c1-3-14-27(15-9-16-27)26(31)20-11-8-10-19(17-20)25-21(22(28)18-23(25)29)12-6-4-5-7-13-24(30)32-2/h8,10-11,17,21,23,25-26,29,31H,3-7,9,12-16,18H2,1-2H3/t21-,23+,25+,26?/m0/s1
InChIKeyHGVQTLDTGTVRFU-YBRKRNMPSA-N
MW444.61 g/mol
LogP5.24
Rot. Bonds12

About methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate (PubChem CID 11955408) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
PubChem CID11955408
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Namemethyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
SMILESCCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)OC)c2)CCC1
InChIInChI=1S/C27H40O5/c1-3-14-27(15-9-16-27)26(31)20-11-8-10-19(17-20)25-21(22(28)18-23(25)29)12-6-4-5-7-13-24(30)32-2/h8,10-11,17,21,23,25-26,29,31H,3-7,9,12-16,18H2,1-2H3/t21-,23+,25+,26?/m0/s1
InChIKeyHGVQTLDTGTVRFU-YBRKRNMPSA-N
XLogP5.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
CID 23549443
7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955382
(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide
CID 23549484
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoic acid
CID 11955179
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
CID 23549474
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 11955178
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
(Z)-7-[(1R)-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
CID 129084322
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate (CID 11955408) is methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate is CCCC1(C(O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3CCCCCCC(=O)OC)c2)CCC1.
What is the InChIKey of methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is HGVQTLDTGTVRFU-YBRKRNMPSA-N. The full InChI is InChI=1S/C27H40O5/c1-3-14-27(15-9-16-27)26(31)20-11-8-10-19(17-20)25-21(22(28)18-23(25)29)12-6-4-5-7-13-24(30)32-2/h8,10-11,17,21,23,25-26,29,31H,3-7,9,12-16,18H2,1-2H3/t21-,23+,25+,26?/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 444.61 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 11955408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).