methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate

C29H37ClO5 — CID 58681363

IUPACmethyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate
SMILESCCCC1(C(O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)OC)c4)[C@H](Cl)C[C@H]3O)c2)CCC1
InChIInChI=1S/C29H37ClO5/c1-3-11-29(12-6-13-29)28(33)21-9-5-8-20(16-21)27-23(24(30)17-25(27)31)15-19-7-4-10-22(14-19)35-18-26(32)34-2/h4-5,7-10,14,16,23-25,27-28,31,33H,3,6,11-13,15,17-18H2,1-2H3/t23-,24+,25+,27+,28?/m0/s1
InChIKeyKVYBNNFCMIKGKE-OPEUHZMVSA-N
MW501.06 g/mol
LogP5.56
Rot. Bonds10

About methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate

methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate (PubChem CID 58681363) has the molecular formula C29H37ClO5 and a molecular weight of 501.06 g/mol. Its IUPAC name is methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate
PubChem CID58681363
Molecular FormulaC29H37ClO5
Molecular Weight501.06 g/mol
Exact Mass500.23
IUPAC Namemethyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate
SMILESCCCC1(C(O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)OC)c4)[C@H](Cl)C[C@H]3O)c2)CCC1
InChIInChI=1S/C29H37ClO5/c1-3-11-29(12-6-13-29)28(33)21-9-5-8-20(16-21)27-23(24(30)17-25(27)31)15-19-7-4-10-22(14-19)35-18-26(32)34-2/h4-5,7-10,14,16,23-25,27-28,31,33H,3,6,11-13,15,17-18H2,1-2H3/t23-,24+,25+,27+,28?/m0/s1
InChIKeyKVYBNNFCMIKGKE-OPEUHZMVSA-N
XLogP5.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate (CID 58681363) is methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate is CCCC1(C(O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)OC)c4)[C@H](Cl)C[C@H]3O)c2)CCC1.
What is the InChIKey of methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate?
The InChIKey is KVYBNNFCMIKGKE-OPEUHZMVSA-N. The full InChI is InChI=1S/C29H37ClO5/c1-3-11-29(12-6-13-29)28(33)21-9-5-8-20(16-21)27-23(24(30)17-25(27)31)15-19-7-4-10-22(14-19)35-18-26(32)34-2/h4-5,7-10,14,16,23-25,27-28,31,33H,3,6,11-13,15,17-18H2,1-2H3/t23-,24+,25+,27+,28?/m0/s1.
What are the key properties of methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate?
methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate has a molecular weight of 501.06 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate is sourced from PubChem (CID 58681363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).