(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C10H14O3 — CID 11458059

IUPAC(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESO=C1CCCC2=C1CC[C@@H](CO)O2
InChIInChI=1S/C10H14O3/c11-6-7-4-5-8-9(12)2-1-3-10(8)13-7/h7,11H,1-6H2/t7-/m0/s1
InChIKeyQNCNKGFWMREYMF-ZETCQYMHSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds1

About (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one

(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 11458059) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID11458059
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESO=C1CCCC2=C1CC[C@@H](CO)O2
InChIInChI=1S/C10H14O3/c11-6-7-4-5-8-9(12)2-1-3-10(8)13-7/h7,11H,1-6H2/t7-/m0/s1
InChIKeyQNCNKGFWMREYMF-ZETCQYMHSA-N
XLogP1.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11413589
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CID 11458221
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CID 158931038
methyl 2-[(2R)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 96581521
ethane;5-(hydroxymethyl)oxolan-2-one
CID 142985862
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304
2-(phenoxymethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 102486276
2,2-dimethoxypropane;5-(hydroxymethyl)oxolan-2-one
CID 164881798
2-(hydroxymethyl)cyclohexane-1,3-dione
CID 130028608
(5-iminooxolan-2-yl)methanol
CID 67564795
3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 50942724
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CID 15438854

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 11458059) is (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one is O=C1CCCC2=C1CC[C@@H](CO)O2.
What is the InChIKey of (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is QNCNKGFWMREYMF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O3/c11-6-7-4-5-8-9(12)2-1-3-10(8)13-7/h7,11H,1-6H2/t7-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 11458059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).