1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one

C18H30O4 — CID 162948733

IUPAC1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one
SMILESC/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H]1O[C@@H](CC(C)=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C18H30O4/c1-6-11(2)18(21)12(3)7-8-17-14(5)16(20)10-15(22-17)9-13(4)19/h6-8,12,14-18,20-21H,9-10H2,1-5H3/b8-7+,11-6+/t12-,14-,15-,16+,17+,18-/m0/s1
InChIKeyKZUSVZNJHFYUQX-YOACFBFISA-N
MW310.43 g/mol
LogP2.64
Rot. Bonds6

About 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one

1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one (PubChem CID 162948733) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one
PubChem CID162948733
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one
SMILESC/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H]1O[C@@H](CC(C)=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C18H30O4/c1-6-11(2)18(21)12(3)7-8-17-14(5)16(20)10-15(22-17)9-13(4)19/h6-8,12,14-18,20-21H,9-10H2,1-5H3/b8-7+,11-6+/t12-,14-,15-,16+,17+,18-/m0/s1
InChIKeyKZUSVZNJHFYUQX-YOACFBFISA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one with MolForge

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Related Compounds

11-Dehydro-txb2
CID 5280891
11-Dehydrothromboxane
CID 53477781
(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 10231013
(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376452
(E,2S)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-9-((6R)-6-methyl-2,4-dioxooxan-3-yl)-6-methylidene-9-oxonon-3-enoic acid
CID 101297698
11-dehydro-thromboxane B2(1-)
CID 25886395
(+)-Acutiphycin
CID 10939765
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
CID 155523764
8-hydroxylhelicascolide A
CID 155561241
(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 10435292
(1S,2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
CID 21627523

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one (CID 162948733) is 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one is C/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H]1O[C@@H](CC(C)=O)C[C@@H](O)[C@@H]1C.
What is the InChIKey of 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one?
The InChIKey is KZUSVZNJHFYUQX-YOACFBFISA-N. The full InChI is InChI=1S/C18H30O4/c1-6-11(2)18(21)12(3)7-8-17-14(5)16(20)10-15(22-17)9-13(4)19/h6-8,12,14-18,20-21H,9-10H2,1-5H3/b8-7+,11-6+/t12-,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one?
1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one has a molecular weight of 310.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one is sourced from PubChem (CID 162948733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).