6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C16H24O5 — CID 162894370

IUPAC6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC(=O)CCCCC(O)C1CCC2=C(CCC(O)C2=O)O1
InChIInChI=1S/C16H24O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h12-13,15,18-19H,2-9H2,1H3
InChIKeyJXHGVDMSZCJROO-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.65
Rot. Bonds6

About 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one

6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 162894370) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID162894370
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC(=O)CCCCC(O)C1CCC2=C(CCC(O)C2=O)O1
InChIInChI=1S/C16H24O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h12-13,15,18-19H,2-9H2,1H3
InChIKeyJXHGVDMSZCJROO-UHFFFAOYSA-N
XLogP1.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CID 101103432
(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 24777078
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-one
CID 10849816
(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704485
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
CID 102407446
(2S,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 122372541
[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
CID 51693805
(2S,5R)-5-hydroxy-2-[(2S,5R,6S)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704484
18,18-dihydroxyoctadecan-2-one
CID 123837048
(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 162894370) is 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one is CC(=O)CCCCC(O)C1CCC2=C(CCC(O)C2=O)O1.
What is the InChIKey of 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is JXHGVDMSZCJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h12-13,15,18-19H,2-9H2,1H3.
What are the key properties of 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 296.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 162894370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).