methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C22H36O5 — CID 57226426

IUPACmethyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC[C@H](C)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)(O)C(=O)OC
InChIInChI=1S/C22H36O5/c1-4-5-10-17(2)11-9-12-18-14-15-20(23)19(18)13-7-6-8-16-22(25,26)21(24)27-3/h6-7,9,12,17-19,25-26H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyWATPJDAMWWGGDW-GBESFXJTSA-N
MW380.53 g/mol
LogP3.93
Rot. Bonds12

About methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 57226426) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID57226426
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC[C@H](C)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)(O)C(=O)OC
InChIInChI=1S/C22H36O5/c1-4-5-10-17(2)11-9-12-18-14-15-20(23)19(18)13-7-6-8-16-22(25,26)21(24)27-3/h6-7,9,12,17-19,25-26H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyWATPJDAMWWGGDW-GBESFXJTSA-N
XLogP3.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate
CID 54497648
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 57203574
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 57226426) is methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is CCCC[C@H](C)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)(O)C(=O)OC.
What is the InChIKey of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is WATPJDAMWWGGDW-GBESFXJTSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-10-17(2)11-9-12-18-14-15-20(23)19(18)13-7-6-8-16-22(25,26)21(24)27-3/h6-7,9,12,17-19,25-26H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 380.53 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 57226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).