9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

C17H16O5 — CID 163032270

IUPAC9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCC1(C)O[C@@]1(C)COc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C17H16O5/c1-16(2)17(3,22-16)9-20-15-13-11(6-7-19-13)8-10-4-5-12(18)21-14(10)15/h4-8H,9H2,1-3H3/t17-/m0/s1
InChIKeyNDPZCOJCTVAHIB-KRWDZBQOSA-N
MW300.31 g/mol
LogP3.49
Rot. Bonds3

About 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (PubChem CID 163032270) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID163032270
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCC1(C)O[C@@]1(C)COc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C17H16O5/c1-16(2)17(3,22-16)9-20-15-13-11(6-7-19-13)8-10-4-5-12(18)21-14(10)15/h4-8H,9H2,1-3H3/t17-/m0/s1
InChIKeyNDPZCOJCTVAHIB-KRWDZBQOSA-N
XLogP3.49
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-prop-2-enoxyfuro[3,2-g]chromen-7-one
CID 12772891
9-[(2S)-3,3-dimethyloxiran-2-yl]oxyfuro[3,2-g]chromen-7-one
CID 162888730
9-(3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one
CID 88593145
9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one
CID 657158
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 26123114
9-(2-methylbut-3-en-2-yloxy)furo[3,2-g]chromen-7-one
CID 71331273
9-[(2R)-2-hydroxy-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 10674926
[1]benzofuro[7,6-h]chromen-8-one
CID 57357836
9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 102412646
9-(hydroxymethyl)furo[3,2-g]chromen-7-one
CID 20823678
9-methoxyfuro[3,2-g]chromen-7-one;2-phenylethylhydrazine
CID 87812173

Frequently Asked Questions

What is the IUPAC name of 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (CID 163032270) is 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one is CC1(C)O[C@@]1(C)COc1c2occc2cc2ccc(=O)oc12.
What is the InChIKey of 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The InChIKey is NDPZCOJCTVAHIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16O5/c1-16(2)17(3,22-16)9-20-15-13-11(6-7-19-13)8-10-4-5-12(18)21-14(10)15/h4-8H,9H2,1-3H3/t17-/m0/s1.
What are the key properties of 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one has a molecular weight of 300.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 163032270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).