(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione

C16H18O4 — CID 101157260

IUPAC(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione
SMILESO=C1C=CC2(C=C1)O[C@@]13CCCCC1CCC(=O)[C@@H]2O3
InChIInChI=1S/C16H18O4/c17-12-6-9-15(10-7-12)14-13(18)5-4-11-3-1-2-8-16(11,19-14)20-15/h6-7,9-11,14H,1-5,8H2/t11?,14-,16-/m0/s1
InChIKeyXPZYTCWHNYRIQL-VYIWWYPRSA-N
MW274.32 g/mol
LogP2.09
Rot. Bonds

About (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione

(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione (PubChem CID 101157260) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione.

Molecular Properties

Compound Name(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione
PubChem CID101157260
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione
SMILESO=C1C=CC2(C=C1)O[C@@]13CCCCC1CCC(=O)[C@@H]2O3
InChIInChI=1S/C16H18O4/c17-12-6-9-15(10-7-12)14-13(18)5-4-11-3-1-2-8-16(11,19-14)20-15/h6-7,9-11,14H,1-5,8H2/t11?,14-,16-/m0/s1
InChIKeyXPZYTCWHNYRIQL-VYIWWYPRSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione with MolForge

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Related Compounds

1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one
CID 548904
(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one
CID 11819643
12-oxadispiro[3.1.56.14]dodeca-7,10-dien-9-one
CID 67694417
(1S,6R,9S)-1',2',3',4'-tetraphenylspiro[11,12-dioxatricyclo[7.2.1.01,6]dodecane-10,5'-cyclopenta-1,3-diene]
CID 10962404
2-ethoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 101146425
7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one
CID 3609598
(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
CID 101413436
6-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 72795950
4-phenylspiro[4.5]deca-6,9-diene-3,8-dione
CID 15701388
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150
(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
CID 166440454
1-cyclooctadec-8-en-1-yl-18-oxabicyclo[15.1.0]octadecane
CID 173352851

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione?
The IUPAC name of (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione (CID 101157260) is (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione.
What is the SMILES notation for (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione?
The canonical SMILES for (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione is O=C1C=CC2(C=C1)O[C@@]13CCCCC1CCC(=O)[C@@H]2O3.
What is the InChIKey of (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione?
The InChIKey is XPZYTCWHNYRIQL-VYIWWYPRSA-N. The full InChI is InChI=1S/C16H18O4/c17-12-6-9-15(10-7-12)14-13(18)5-4-11-3-1-2-8-16(11,19-14)20-15/h6-7,9-11,14H,1-5,8H2/t11?,14-,16-/m0/s1.
What are the key properties of (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione?
(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione has a molecular weight of 274.32 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione is sourced from PubChem (CID 101157260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).