3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

C14H18O3 — CID 169186263

IUPAC3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCC1CCCOC12C=CC1CC(=O)C=CC1O2
InChIInChI=1S/C14H18O3/c1-10-3-2-8-16-14(10)7-6-11-9-12(15)4-5-13(11)17-14/h4-7,10-11,13H,2-3,8-9H2,1H3
InChIKeyBOJPVIXQCVTRLN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.23
Rot. Bonds

About 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (PubChem CID 169186263) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.

Molecular Properties

Compound Name3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
PubChem CID169186263
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCC1CCCOC12C=CC1CC(=O)C=CC1O2
InChIInChI=1S/C14H18O3/c1-10-3-2-8-16-14(10)7-6-11-9-12(15)4-5-13(11)17-14/h4-7,10-11,13H,2-3,8-9H2,1H3
InChIKeyBOJPVIXQCVTRLN-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The IUPAC name of 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (CID 169186263) is 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.
What is the SMILES notation for 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The canonical SMILES for 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is CC1CCCOC12C=CC1CC(=O)C=CC1O2.
What is the InChIKey of 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The InChIKey is BOJPVIXQCVTRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-3-2-8-16-14(10)7-6-11-9-12(15)4-5-13(11)17-14/h4-7,10-11,13H,2-3,8-9H2,1H3.
What are the key properties of 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one has a molecular weight of 234.29 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is sourced from PubChem (CID 169186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).