(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one

C16H30O4 — CID 134974665

IUPAC(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one
SMILESCO[C@@H]([C@@H](C)CO)[C@@H](C)C[C@H](C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C16H30O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h10-13,15-17H,6-9H2,1-5H3/t10-,11+,12+,13+,15-,16+/m1/s1
InChIKeyQBHVZIAUWOMELS-XHTZBMAASA-N
MW286.41 g/mol
LogP2.63
Rot. Bonds7

About (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one

(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one (PubChem CID 134974665) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one
PubChem CID134974665
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one
SMILESCO[C@@H]([C@@H](C)CO)[C@@H](C)C[C@H](C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C16H30O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h10-13,15-17H,6-9H2,1-5H3/t10-,11+,12+,13+,15-,16+/m1/s1
InChIKeyQBHVZIAUWOMELS-XHTZBMAASA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Caylobolide A
CID 11093906
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
CID 131751120
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
[(2S,3R,4R,5R,6R)-2-ethyl-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-4-yl] (2S,3S,4R)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate
CID 21601898
3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
CID 10428248
(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
CID 11013671
Orlistat (m3)
CID 14607538
(4R,5S)-4-hydroxy-5-tetradecyloxan-2-one
CID 46229556

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one?
The IUPAC name of (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one (CID 134974665) is (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one.
What is the SMILES notation for (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one?
The canonical SMILES for (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one is CO[C@@H]([C@@H](C)CO)[C@@H](C)C[C@H](C)[C@H]1OC(=O)CC[C@H]1C.
What is the InChIKey of (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one?
The InChIKey is QBHVZIAUWOMELS-XHTZBMAASA-N. The full InChI is InChI=1S/C16H30O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h10-13,15-17H,6-9H2,1-5H3/t10-,11+,12+,13+,15-,16+/m1/s1.
What are the key properties of (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one?
(5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one has a molecular weight of 286.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(2S,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylheptan-2-yl]-5-methyloxan-2-one is sourced from PubChem (CID 134974665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).