[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate

C16H26O5 — CID 38355337

IUPAC[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate
SMILESCC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3/t10-,12-,14-,16+/m0/s1
InChIKeyBUOADWXGPJXKRM-YLUJIRGKSA-N
MW298.38 g/mol
LogP1.47
Rot. Bonds6

About [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate

[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate (PubChem CID 38355337) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate.

Molecular Properties

Compound Name[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate
PubChem CID38355337
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate
SMILESCC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3/t10-,12-,14-,16+/m0/s1
InChIKeyBUOADWXGPJXKRM-YLUJIRGKSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-
CID 13818684
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145965341
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2S,3R)-3-chloro-2-hydroxy-2-methylbutanoate
CID 145974523
[(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 15699875
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 145970294
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 145978329
(4S,5S,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 14589114
4,6-Dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 14589113
Corallolide B
CID 44235705
[(3R,4R)-3-hydroxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-but-2-enoate
CID 72163828

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate?
The IUPAC name of [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate (CID 38355337) is [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate.
What is the SMILES notation for [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate?
The canonical SMILES for [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate is CC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C.
What is the InChIKey of [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate?
The InChIKey is BUOADWXGPJXKRM-YLUJIRGKSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3/t10-,12-,14-,16+/m0/s1.
What are the key properties of [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate?
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate has a molecular weight of 298.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (3S)-3-methylpentanoate is sourced from PubChem (CID 38355337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).