1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]

C13H16O4 — CID 101112323

IUPAC1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]
SMILESCC12OC3OC4OC(C)(O1)C1C2C3C2(CC2)C41
InChIInChI=1S/C13H16O4/c1-11-5-6-8-10(16-12(6,2)17-11)14-9(15-11)7(5)13(8)3-4-13/h5-10H,3-4H2,1-2H3
InChIKeyYPVWQOAJHLHQHZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds

About 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]

1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane] (PubChem CID 101112323) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane].

Molecular Properties

Compound Name1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]
PubChem CID101112323
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]
SMILESCC12OC3OC4OC(C)(O1)C1C2C3C2(CC2)C41
InChIInChI=1S/C13H16O4/c1-11-5-6-8-10(16-12(6,2)17-11)14-9(15-11)7(5)13(8)3-4-13/h5-10H,3-4H2,1-2H3
InChIKeyYPVWQOAJHLHQHZ-UHFFFAOYSA-N
XLogP1.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane] with MolForge

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Related Compounds

(1S,2R,3R,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11469877
(1S,2R,3S,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15976081
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15759530
(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol
CID 177073149
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
CID 85300047
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
CID 102119234
1-methylcyclopropane-1,2,3-triamine
CID 163904501
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
CID 102119235

Frequently Asked Questions

What is the IUPAC name of 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]?
The IUPAC name of 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane] (CID 101112323) is 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane].
What is the SMILES notation for 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]?
The canonical SMILES for 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane] is CC12OC3OC4OC(C)(O1)C1C2C3C2(CC2)C41.
What is the InChIKey of 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]?
The InChIKey is YPVWQOAJHLHQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-11-5-6-8-10(16-12(6,2)17-11)14-9(15-11)7(5)13(8)3-4-13/h5-10H,3-4H2,1-2H3.
What are the key properties of 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]?
1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane] has a molecular weight of 236.27 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane] is sourced from PubChem (CID 101112323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).