[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

C16H24O5 — CID 101419792

IUPAC[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC(=O)[C@H](O)[C@H](C2CCCC2)O1
InChIInChI=1S/C16H24O5/c1-16(2,3)15(19)20-9-11-8-12(17)13(18)14(21-11)10-6-4-5-7-10/h8,10,13-14,18H,4-7,9H2,1-3H3/t13-,14-/m0/s1
InChIKeyHPLOZMPKQBDGNU-KBPBESRZSA-N
MW296.36 g/mol
LogP1.98
Rot. Bonds3

About [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101419792) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID101419792
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC(=O)[C@H](O)[C@H](C2CCCC2)O1
InChIInChI=1S/C16H24O5/c1-16(2,3)15(19)20-9-11-8-12(17)13(18)14(21-11)10-6-4-5-7-10/h8,10,13-14,18H,4-7,9H2,1-3H3/t13-,14-/m0/s1
InChIKeyHPLOZMPKQBDGNU-KBPBESRZSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

CID 122177326
CID 122177326
4,6-diacetylhygrophorone A
CID 139585082
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4-O-Acetyl hygrophorone D12
CID 21577361
4-O-acetyl hygrophorone D14
CID 69813863
Gyrosanolide D
CID 46888447
4,5-di-O-acetyl hygrophorone A14
CID 11235607
1-O-acetyl hygrophorone E10
CID 11313400
[(4S,5S,7E,10R,11R)-8-hydroxy-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
CID 11704081
4-O-acetyl hygrophorone A14
CID 139583630
4-O-Acetyl hygrophorone A12
CID 139585227

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (CID 101419792) is [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=CC(=O)[C@H](O)[C@H](C2CCCC2)O1.
What is the InChIKey of [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HPLOZMPKQBDGNU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24O5/c1-16(2,3)15(19)20-9-11-8-12(17)13(18)14(21-11)10-6-4-5-7-10/h8,10,13-14,18H,4-7,9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 296.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-cyclopentyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101419792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).