3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one

C16H20O4 — CID 106875112

IUPAC3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCOc1ccc2c(c1)OC1(CCCC(OC)C1)CC2=O
InChIInChI=1S/C16H20O4/c1-18-11-5-6-13-14(17)10-16(20-15(13)8-11)7-3-4-12(9-16)19-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyLPUNROJPQFMRNS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.99
Rot. Bonds2

About 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one

3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 106875112) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID106875112
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCOc1ccc2c(c1)OC1(CCCC(OC)C1)CC2=O
InChIInChI=1S/C16H20O4/c1-18-11-5-6-13-14(17)10-16(20-15(13)8-11)7-3-4-12(9-16)19-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyLPUNROJPQFMRNS-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 106875112) is 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one is COc1ccc2c(c1)OC1(CCCC(OC)C1)CC2=O.
What is the InChIKey of 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is LPUNROJPQFMRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-18-11-5-6-13-14(17)10-16(20-15(13)8-11)7-3-4-12(9-16)19-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one?
3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 276.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7-dimethoxyspiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 106875112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).