propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate

C27H40O5 — CID 91173364

IUPACpropan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
SMILESCc1ccc(CCC(O)C=C[C@H]2C(O)CC(O)[C@@H]2CC=CCCCC(=O)OC(C)C)cc1
InChIInChI=1S/C27H40O5/c1-19(2)32-27(31)9-7-5-4-6-8-23-24(26(30)18-25(23)29)17-16-22(28)15-14-21-12-10-20(3)11-13-21/h4,6,10-13,16-17,19,22-26,28-30H,5,7-9,14-15,18H2,1-3H3/t22?,23-,24-,25?,26?/m1/s1
InChIKeyQUUNZYPWVVSZBV-KRVJYSKNSA-N
MW444.61 g/mol
LogP4.27
Rot. Bonds12

About propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 91173364) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID91173364
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Namepropan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
SMILESCc1ccc(CCC(O)C=C[C@H]2C(O)CC(O)[C@@H]2CC=CCCCC(=O)OC(C)C)cc1
InChIInChI=1S/C27H40O5/c1-19(2)32-27(31)9-7-5-4-6-8-23-24(26(30)18-25(23)29)17-16-22(28)15-14-21-12-10-20(3)11-13-21/h4,6,10-13,16-17,19,22-26,28-30H,5,7-9,14-15,18H2,1-3H3/t22?,23-,24-,25?,26?/m1/s1
InChIKeyQUUNZYPWVVSZBV-KRVJYSKNSA-N
XLogP4.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.27
H-Bond Donors ≤ 53
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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Related Compounds

propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 10369032
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 159850696
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate
CID 118634038
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate (CID 91173364) is propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate is Cc1ccc(CCC(O)C=C[C@H]2C(O)CC(O)[C@@H]2CC=CCCCC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is QUUNZYPWVVSZBV-KRVJYSKNSA-N. The full InChI is InChI=1S/C27H40O5/c1-19(2)32-27(31)9-7-5-4-6-8-23-24(26(30)18-25(23)29)17-16-22(28)15-14-21-12-10-20(3)11-13-21/h4,6,10-13,16-17,19,22-26,28-30H,5,7-9,14-15,18H2,1-3H3/t22?,23-,24-,25?,26?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 444.61 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91173364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).