methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate

C12H22O5 — CID 102320023

IUPACmethyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](CC(OC)OC)C[C@H](O)[C@@H]1C
InChIInChI=1S/C12H22O5/c1-7-9(13)5-8(6-10(15-2)16-3)11(7)12(14)17-4/h7-11,13H,5-6H2,1-4H3/t7-,8+,9-,11+/m0/s1
InChIKeyVOJUAOYOJWRPRR-QCBRBAQYSA-N
MW246.30 g/mol
LogP0.80
Rot. Bonds5

About methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate

methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate (PubChem CID 102320023) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
PubChem CID102320023
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namemethyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](CC(OC)OC)C[C@H](O)[C@@H]1C
InChIInChI=1S/C12H22O5/c1-7-9(13)5-8(6-10(15-2)16-3)11(7)12(14)17-4/h7-11,13H,5-6H2,1-4H3/t7-,8+,9-,11+/m0/s1
InChIKeyVOJUAOYOJWRPRR-QCBRBAQYSA-N
XLogP0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Caiophoraenin
CID 3009696
Methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
CID 3766168
(1S,2S,4R,5R)-2,4-dihydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162657898
(4R,4aR,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 45096715
Gentiolutelin
CID 102320024
methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate
CID 18652277
methyl 2-[(2S,3aR,4S,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 14293109
(1R,2S,4S)-2-methoxycarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 24813508
(1R,2R,4S)-2-methoxycarbonyl-4-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 24813509
trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872457
cis-(1R,2R)-2-[(2R,3S)-3-hydroxybutan-2-yl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872468
trans-(1R,2R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylic acid
CID 135037953

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate (CID 102320023) is methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate is COC(=O)[C@H]1[C@@H](CC(OC)OC)C[C@H](O)[C@@H]1C.
What is the InChIKey of methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
The InChIKey is VOJUAOYOJWRPRR-QCBRBAQYSA-N. The full InChI is InChI=1S/C12H22O5/c1-7-9(13)5-8(6-10(15-2)16-3)11(7)12(14)17-4/h7-11,13H,5-6H2,1-4H3/t7-,8+,9-,11+/m0/s1.
What are the key properties of methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate has a molecular weight of 246.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,5R)-5-(2,2-dimethoxyethyl)-3-hydroxy-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 102320023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).