3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one

C16H18O4 — CID 88664187

IUPAC3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(c3c1CCCC3)C=CC(OCC1CO1)C2
InChIInChI=1S/C16H18O4/c17-16-14-4-2-1-3-12(14)13-6-5-10(7-15(13)20-16)18-8-11-9-19-11/h5-6,10-11H,1-4,7-9H2
InChIKeyFFQFTBRUOXLNEK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.87
Rot. Bonds3

About 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one

3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one (PubChem CID 88664187) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one
PubChem CID88664187
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(c3c1CCCC3)C=CC(OCC1CO1)C2
InChIInChI=1S/C16H18O4/c17-16-14-4-2-1-3-12(14)13-6-5-10(7-15(13)20-16)18-8-11-9-19-11/h5-6,10-11H,1-4,7-9H2
InChIKeyFFQFTBRUOXLNEK-UHFFFAOYSA-N
XLogP1.87
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane
CID 174788349
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
3-(oxolan-2-ylmethoxy)cyclopentan-1-one
CID 79643554
2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane
CID 139916460
(2R)-2-[[(1R,2S)-2-[[(2S)-oxiran-2-yl]methoxy]cyclohexyl]oxymethyl]oxirane
CID 129448945
2-[[2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylcyclohexyl)cyclohexyl]oxymethyl]oxirane
CID 20656027
2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane
CID 123366139
(2S)-2-[[(2R)-oxiran-2-yl]methoxy]oxane
CID 92982921
3-(oxan-2-ylmethoxy)cyclohexan-1-one
CID 79618470
2-[[4-(oxiran-2-ylmethoxy)cyclohexen-1-yl]oxymethyl]oxirane
CID 22186302
5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 22854106
N-[[(2S)-oxiran-2-yl]methoxy]cycloheptanimine
CID 92754395

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one (CID 88664187) is 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one is O=c1oc2c(c3c1CCCC3)C=CC(OCC1CO1)C2.
What is the InChIKey of 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
The InChIKey is FFQFTBRUOXLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-16-14-4-2-1-3-12(14)13-6-5-10(7-15(13)20-16)18-8-11-9-19-11/h5-6,10-11H,1-4,7-9H2.
What are the key properties of 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one has a molecular weight of 274.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethoxy)-3,4,7,8,9,10-hexahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 88664187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).