(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one

C12H20O4 — CID 135038038

IUPAC(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESC/C1=C\[C@H](C)[C@@H](O)[C@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C12H20O4/c1-6-5-7(2)11(14)9(4)16-12(15)8(3)10(6)13/h5,7-11,13-14H,1-4H3/b6-5+/t7-,8+,9-,10-,11+/m0/s1
InChIKeyJCKWIERLVAHTNE-XNYKMCEVSA-N
MW228.29 g/mol
LogP0.87
Rot. Bonds

About (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one

(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 135038038) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID135038038
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESC/C1=C\[C@H](C)[C@@H](O)[C@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C12H20O4/c1-6-5-7(2)11(14)9(4)16-12(15)8(3)10(6)13/h5,7-11,13-14H,1-4H3/b6-5+/t7-,8+,9-,10-,11+/m0/s1
InChIKeyJCKWIERLVAHTNE-XNYKMCEVSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one with MolForge

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Related Compounds

(2R,3R,4R,5E,7R)-3,4,7-trihydroxy-2-propan-2-yl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163103320
(5R,6E,8S,9E,13S,14R)-4,5,8-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 163185042
(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid
CID 23786266
(e)-(2r,3r,4e,8e)-3-Hydroxy-2,4,8-trimethyldeca-4,8-dienolide
CID 129657491
14-[3-Hydroxy-isovaleryloxy]-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol
CID 129829784
propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate
CID 134896289
ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate
CID 135037186
[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpent-4-enoate
CID 135038065
(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid
CID 170989184
2-Ethoxycarbonyl-6-hydroxy-4-methylhex-4-enoic acid
CID 54201213
(5E,7S,8R,9S,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one
CID 57692744
Ethyl 2-(1-hydroxypropyl)-4-methylpent-3-enoate
CID 58725319

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one (CID 135038038) is (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one is C/C1=C\[C@H](C)[C@@H](O)[C@H](C)OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is JCKWIERLVAHTNE-XNYKMCEVSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-5-7(2)11(14)9(4)16-12(15)8(3)10(6)13/h5,7-11,13-14H,1-4H3/b6-5+/t7-,8+,9-,10-,11+/m0/s1.
What are the key properties of (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 228.29 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 135038038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).