(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one

C16H26O4 — CID 101103432

IUPAC(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@H](O)[C@@H]1CCC2=C(CC[C@@H](O)C2=O)O1
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h12-13,15,17-18H,2-10H2,1H3/t12-,13+,15-/m0/s1
InChIKeyDBHKSXOQHMQCAS-GUTXKFCHSA-N
MW282.38 g/mol
LogP2.47
Rot. Bonds6

About (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one

(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 101103432) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID101103432
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@H](O)[C@@H]1CCC2=C(CC[C@@H](O)C2=O)O1
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h12-13,15,17-18H,2-10H2,1H3/t12-,13+,15-/m0/s1
InChIKeyDBHKSXOQHMQCAS-GUTXKFCHSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one (CID 101103432) is (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCC[C@H](O)[C@@H]1CCC2=C(CC[C@@H](O)C2=O)O1.
What is the InChIKey of (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is DBHKSXOQHMQCAS-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h12-13,15,17-18H,2-10H2,1H3/t12-,13+,15-/m0/s1.
What are the key properties of (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 282.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 101103432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).