(4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one

C12H16O4 — CID 163037066

IUPAC(4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
SMILESC/C=C/[C@H]1C=CC(=O)[C@@H](O)[C@@H]1C(O)C(C)=O
InChIInChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3/b4-3+/t8-,10-,11?,12+/m0/s1
InChIKeySSXSKRMBIBHWCM-HPQXYLNXSA-N
MW224.26 g/mol
LogP0.24
Rot. Bonds3

About (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one

(4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one (PubChem CID 163037066) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
PubChem CID163037066
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
SMILESC/C=C/[C@H]1C=CC(=O)[C@@H](O)[C@@H]1C(O)C(C)=O
InChIInChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3/b4-3+/t8-,10-,11?,12+/m0/s1
InChIKeySSXSKRMBIBHWCM-HPQXYLNXSA-N
XLogP0.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
Arthropsadiol D
CID 170988451
Arthropsadiol A
CID 139584408
(4R,5R,6R)-6-hydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 163037067
(4R,5R,6S)-6-hydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 163193519
(4R,5S,6S,7R)-5-Acetyl-6,7-dihydroxy-4-methylcyclohept-2-en-1-one
CID 16078336
(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 138981117
(6R)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162891002
(6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 163187680
Eutypeterpene K
CID 170988908
Eutypeterpene L
CID 170988909
1-Hydroxy-4a-methyl-1,5,8,8a-tetrahydronaphthalen-2-one
CID 227265

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one (CID 163037066) is (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one is C/C=C/[C@H]1C=CC(=O)[C@@H](O)[C@@H]1C(O)C(C)=O.
What is the InChIKey of (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
The InChIKey is SSXSKRMBIBHWCM-HPQXYLNXSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3/b4-3+/t8-,10-,11?,12+/m0/s1.
What are the key properties of (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one?
(4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one has a molecular weight of 224.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-[(E)-prop-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163037066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).