(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one

C12H20O5 — CID 102254228

IUPAC(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one
SMILESC[C@H]1CCCC[C@]1(O)[C@@H]1OC(=O)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C12H20O5/c1-7-5-3-4-6-12(7,16)9-8(13)11(2,15)10(14)17-9/h7-9,13,15-16H,3-6H2,1-2H3/t7-,8-,9+,11-,12+/m0/s1
InChIKeyBKZRQVVFVPAYKO-DDLVRULKSA-N
MW244.29 g/mol
LogP-0.04
Rot. Bonds1

About (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one

(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one (PubChem CID 102254228) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one
PubChem CID102254228
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one
SMILESC[C@H]1CCCC[C@]1(O)[C@@H]1OC(=O)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C12H20O5/c1-7-5-3-4-6-12(7,16)9-8(13)11(2,15)10(14)17-9/h7-9,13,15-16H,3-6H2,1-2H3/t7-,8-,9+,11-,12+/m0/s1
InChIKeyBKZRQVVFVPAYKO-DDLVRULKSA-N
XLogP-0.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one with MolForge

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Related Compounds

(2R)-2-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-2H-furan-5-one
CID 24766436
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
1-cyclohexyl-2-methylcyclohexan-1-ol
CID 43809284
4-hydroxy-1,4,12-trimethylspiro[4.7]dodecan-3-one
CID 71103192
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)cyclohexan-1-ol
CID 79898835
(1R,2S,7S,8R,9S,17S)-12-bromo-12-(bromomethyl)-7,8-dihydroxy-1,17-dimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione
CID 134151893
methanol;1,1,2-trimethylcyclohexane
CID 70292509
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one (CID 102254228) is (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one is C[C@H]1CCCC[C@]1(O)[C@@H]1OC(=O)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one?
The InChIKey is BKZRQVVFVPAYKO-DDLVRULKSA-N. The full InChI is InChI=1S/C12H20O5/c1-7-5-3-4-6-12(7,16)9-8(13)11(2,15)10(14)17-9/h7-9,13,15-16H,3-6H2,1-2H3/t7-,8-,9+,11-,12+/m0/s1.
What are the key properties of (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one?
(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one has a molecular weight of 244.29 g/mol, XLogP of -0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one is sourced from PubChem (CID 102254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).