tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate

C15H26O4 — CID 71479855

IUPACtert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](CO)[C@H](O)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-10(9-16)14(18)12-7-5-6-11(12)8-13(17)19-15(2,3)4/h5-6,10-12,14,16,18H,7-9H2,1-4H3/t10-,11+,12+,14+/m1/s1
InChIKeyCUJCUGZMDMVPGM-UHXUPSOCSA-N
MW270.37 g/mol
LogP1.90
Rot. Bonds5

About tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate (PubChem CID 71479855) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
PubChem CID71479855
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](CO)[C@H](O)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-10(9-16)14(18)12-7-5-6-11(12)8-13(17)19-15(2,3)4/h5-6,10-12,14,16,18H,7-9H2,1-4H3/t10-,11+,12+,14+/m1/s1
InChIKeyCUJCUGZMDMVPGM-UHXUPSOCSA-N
XLogP1.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate with MolForge

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Related Compounds

Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate
CID 171351206
rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide
CID 70698109
4,7,11-Trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
CID 76416385
(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 162903908
(4R,7S,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
CID 163050939
(4R,5E,7S,9E,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
CID 163186703
(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
CID 163188340
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate (CID 71479855) is tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate is C[C@H](CO)[C@H](O)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is CUJCUGZMDMVPGM-UHXUPSOCSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(9-16)14(18)12-7-5-6-11(12)8-13(17)19-15(2,3)4/h5-6,10-12,14,16,18H,7-9H2,1-4H3/t10-,11+,12+,14+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 270.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 71479855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).