(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

C9H10O5 — CID 58620373

IUPAC(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESO=C1O[C@H]2C3OCOC[C@H]3OC3[C@H]2[C@H]13
InChIInChI=1S/C9H10O5/c10-9-5-4-7(5)13-3-1-11-2-12-6(3)8(4)14-9/h3-8H,1-2H2/t3-,4-,5+,6?,7?,8-/m1/s1
InChIKeyKXMCEURBNSUSQD-HQLVQHBFSA-N
MW198.17 g/mol
LogP-0.70
Rot. Bonds

About (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (PubChem CID 58620373) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.

Molecular Properties

Compound Name(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
PubChem CID58620373
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESO=C1O[C@H]2C3OCOC[C@H]3OC3[C@H]2[C@H]13
InChIInChI=1S/C9H10O5/c10-9-5-4-7(5)13-3-1-11-2-12-6(3)8(4)14-9/h3-8H,1-2H2/t3-,4-,5+,6?,7?,8-/m1/s1
InChIKeyKXMCEURBNSUSQD-HQLVQHBFSA-N
XLogP-0.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954315
(1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69011302
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
ethyl (1R,3S,4S,5S,6R,7S)-6-ethoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70954421
ethyl (1R,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70965616
12-Methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one
CID 91430371
ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 91522116
(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11161899
[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate
CID 11174834

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The IUPAC name of (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (CID 58620373) is (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.
What is the SMILES notation for (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The canonical SMILES for (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is O=C1O[C@H]2C3OCOC[C@H]3OC3[C@H]2[C@H]13.
What is the InChIKey of (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The InChIKey is KXMCEURBNSUSQD-HQLVQHBFSA-N. The full InChI is InChI=1S/C9H10O5/c10-9-5-4-7(5)13-3-1-11-2-12-6(3)8(4)14-9/h3-8H,1-2H2/t3-,4-,5+,6?,7?,8-/m1/s1.
What are the key properties of (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one has a molecular weight of 198.17 g/mol, XLogP of -0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is sourced from PubChem (CID 58620373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).