(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one

C16H22O4 — CID 101115257

IUPAC(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one
SMILESCCCCC[C@@]1(CO)COc2cc(OC)ccc2C1=O
InChIInChI=1S/C16H22O4/c1-3-4-5-8-16(10-17)11-20-14-9-12(19-2)6-7-13(14)15(16)18/h6-7,9,17H,3-5,8,10-11H2,1-2H3/t16-/m1/s1
InChIKeyOXEQSAYNSTZDHC-MRXNPFEDSA-N
MW278.35 g/mol
LogP2.83
Rot. Bonds6

About (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one

(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one (PubChem CID 101115257) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one
PubChem CID101115257
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one
SMILESCCCCC[C@@]1(CO)COc2cc(OC)ccc2C1=O
InChIInChI=1S/C16H22O4/c1-3-4-5-8-16(10-17)11-20-14-9-12(19-2)6-7-13(14)15(16)18/h6-7,9,17H,3-5,8,10-11H2,1-2H3/t16-/m1/s1
InChIKeyOXEQSAYNSTZDHC-MRXNPFEDSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-butyl-3-(hydroxymethyl)-7-methoxy-2H-chromen-4-one
CID 101115256
[(3R)-7-methoxy-4-oxo-3-propyl-2H-chromen-3-yl]methyl acetate
CID 101115263
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 163068081
3,3-bis(hydroxymethyl)-7-methylsulfanyl-2H-chromen-4-one
CID 67298695
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2H-chromen-4-one
CID 151487704
(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one
CID 11566108
2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
CID 12045757
2-ethenyl-5-methoxy-2-pentyl-3H-inden-1-one
CID 89098105
[3-(acetyloxymethyl)-7-(ethoxymethoxy)-4-oxo-2H-chromen-3-yl]methyl acetate
CID 15710173

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one?
The IUPAC name of (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one (CID 101115257) is (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one?
The canonical SMILES for (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one is CCCCC[C@@]1(CO)COc2cc(OC)ccc2C1=O.
What is the InChIKey of (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one?
The InChIKey is OXEQSAYNSTZDHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-8-16(10-17)11-20-14-9-12(19-2)6-7-13(14)15(16)18/h6-7,9,17H,3-5,8,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one?
(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one has a molecular weight of 278.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one is sourced from PubChem (CID 101115257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).