(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one

C16H26O3 — CID 102396305

IUPAC(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H26O3/c1-2-3-4-5-6-8-12-11-15(18)19-14-10-7-9-13(17)16(12)14/h12,15,18H,2-11H2,1H3/t12-,15?/m1/s1
InChIKeyMRFSWQIGWGMIFK-KEKZHRQWSA-N
MW266.38 g/mol
LogP3.71
Rot. Bonds6

About (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one

(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 102396305) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID102396305
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H26O3/c1-2-3-4-5-6-8-12-11-15(18)19-14-10-7-9-13(17)16(12)14/h12,15,18H,2-11H2,1H3/t12-,15?/m1/s1
InChIKeyMRFSWQIGWGMIFK-KEKZHRQWSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 130150914
(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396312
(4R)-2-hydroxy-7,7-dimethyl-4-propyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396313
(2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 134851329
(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one
CID 139093736
2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 15783055
2-Ethoxy-4-ethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110539
2-Ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110972
2-Ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90111636
2-Butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481
2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 90112592
2-Ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112676

Frequently Asked Questions

What is the IUPAC name of (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one (CID 102396305) is (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCCC[C@@H]1CC(O)OC2=C1C(=O)CCC2.
What is the InChIKey of (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is MRFSWQIGWGMIFK-KEKZHRQWSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-3-4-5-6-8-12-11-15(18)19-14-10-7-9-13(17)16(12)14/h12,15,18H,2-11H2,1H3/t12-,15?/m1/s1.
What are the key properties of (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 266.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 102396305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).