propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate

C29H48O2 — CID 118530939

IUPACpropan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C29H48O2/c1-22(2)31-29(30)16-12-7-6-11-15-27-24(4)21-25(5)28(27)20-18-23(3)17-19-26-13-9-8-10-14-26/h8-10,13-14,22-25,27-28H,6-7,11-12,15-21H2,1-5H3/t23-,24-,25+,27-,28-/m0/s1
InChIKeyCLICQDMHTQRCEQ-WHOBFWAKSA-N
MW428.70 g/mol
LogP8.24
Rot. Bonds14

About propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate

propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate (PubChem CID 118530939) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
PubChem CID118530939
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Namepropan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C29H48O2/c1-22(2)31-29(30)16-12-7-6-11-15-27-24(4)21-25(5)28(27)20-18-23(3)17-19-26-13-9-8-10-14-26/h8-10,13-14,22-25,27-28H,6-7,11-12,15-21H2,1-5H3/t23-,24-,25+,27-,28-/m0/s1
InChIKeyCLICQDMHTQRCEQ-WHOBFWAKSA-N
XLogP8.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
deuterio(fluoro)methane;(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;(Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157495439
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
CID 121289653
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate (CID 118530939) is propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate is CC(C)OC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](C)C[C@@H]1C.
What is the InChIKey of propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate?
The InChIKey is CLICQDMHTQRCEQ-WHOBFWAKSA-N. The full InChI is InChI=1S/C29H48O2/c1-22(2)31-29(30)16-12-7-6-11-15-27-24(4)21-25(5)28(27)20-18-23(3)17-19-26-13-9-8-10-14-26/h8-10,13-14,22-25,27-28H,6-7,11-12,15-21H2,1-5H3/t23-,24-,25+,27-,28-/m0/s1.
What are the key properties of propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate?
propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate has a molecular weight of 428.70 g/mol, XLogP of 8.24, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate is sourced from PubChem (CID 118530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).