1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one

C13H18O3 — CID 11806268

IUPAC1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one
SMILESO=C1CC=CCC12CCCCC21OCCO1
InChIInChI=1S/C13H18O3/c14-11-5-1-2-6-12(11)7-3-4-8-13(12)15-9-10-16-13/h1-2H,3-10H2
InChIKeyULFCIIJPWMBLIB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds

About 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one

1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one (PubChem CID 11806268) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one.

Molecular Properties

Compound Name1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one
PubChem CID11806268
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one
SMILESO=C1CC=CCC12CCCCC21OCCO1
InChIInChI=1S/C13H18O3/c14-11-5-1-2-6-12(11)7-3-4-8-13(12)15-9-10-16-13/h1-2H,3-10H2
InChIKeyULFCIIJPWMBLIB-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
1,4-Dioxadispiro[4.1.57.35]pentadec-8-en-10-one
CID 85988981
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
Ethyl 6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 10858014
1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one
CID 101140095
(6S)-6-methyl-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-7-one
CID 10608520
Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650
(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 12564303
4'a-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
CID 134859275

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one?
The IUPAC name of 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one (CID 11806268) is 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one.
What is the SMILES notation for 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one?
The canonical SMILES for 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one is O=C1CC=CCC12CCCCC21OCCO1.
What is the InChIKey of 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one?
The InChIKey is ULFCIIJPWMBLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-11-5-1-2-6-12(11)7-3-4-8-13(12)15-9-10-16-13/h1-2H,3-10H2.
What are the key properties of 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one?
1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one has a molecular weight of 222.28 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxadispiro[4.0.56.45]pentadec-9-en-7-one is sourced from PubChem (CID 11806268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).