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

C16H18O4 — CID 88664186

IUPAC3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(c3c1CCCC3)=CCC(OCC1CO1)C=2
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/h6-7,10-11H,1-5,8-9H2
InChIKeyWPTYPTIWXMQHAK-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.27
Rot. Bonds3

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

3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one (PubChem CID 88664186) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one
PubChem CID88664186
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(c3c1CCCC3)=CCC(OCC1CO1)C=2
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/h6-7,10-11H,1-5,8-9H2
InChIKeyWPTYPTIWXMQHAK-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
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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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one (CID 88664186) is 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one is O=c1oc2c(c3c1CCCC3)=CCC(OCC1CO1)C=2.
What is the InChIKey of 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
The InChIKey is WPTYPTIWXMQHAK-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/h6-7,10-11H,1-5,8-9H2.
What are the key properties of 3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one?
3-(oxiran-2-ylmethoxy)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one has a molecular weight of 274.32 g/mol, XLogP of 0.27, 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)-2,3,7,8,9,10-hexahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 88664186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).