(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane

C9H10O4 — CID 15972728

IUPAC(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESC1[C@@H]2[C@@H]3O[C@H]4O[C@H]5O[C@@H](O3)[C@@H]2[C@H]5[C@@H]14
InChIInChI=1S/C9H10O4/c1-2-4-5-3(1)7-10-6(2)11-8(4)13-9(5)12-7/h2-9H,1H2/t2-,3+,4-,5+,6+,7-,8+,9-
InChIKeyVURYQBPQMLUVBU-RCJZDJILSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds

About (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane

(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (PubChem CID 15972728) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.

Molecular Properties

Compound Name(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
PubChem CID15972728
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESC1[C@@H]2[C@@H]3O[C@H]4O[C@H]5O[C@@H](O3)[C@@H]2[C@H]5[C@@H]14
InChIInChI=1S/C9H10O4/c1-2-4-5-3(1)7-10-6(2)11-8(4)13-9(5)12-7/h2-9H,1H2/t2-,3+,4-,5+,6+,7-,8+,9-
InChIKeyVURYQBPQMLUVBU-RCJZDJILSA-N
XLogP0.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane with MolForge

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Related Compounds

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2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradecane
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(1S,3R,4R,6S,7S,9R,10R,11R)-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane-3,7-dicarbonitrile
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(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
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(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
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(1S,2S,3S,5R,6S,7S,8S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonan-8-ol
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(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
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(1R,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
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3-oxa-7-thiatetracyclo[3.3.1.02,4.06,8]nonane
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The IUPAC name of (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (CID 15972728) is (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.
What is the SMILES notation for (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The canonical SMILES for (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is C1[C@@H]2[C@@H]3O[C@H]4O[C@H]5O[C@@H](O3)[C@@H]2[C@H]5[C@@H]14.
What is the InChIKey of (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The InChIKey is VURYQBPQMLUVBU-RCJZDJILSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-4-5-3(1)7-10-6(2)11-8(4)13-9(5)12-7/h2-9H,1H2/t2-,3+,4-,5+,6+,7-,8+,9-.
What are the key properties of (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane has a molecular weight of 182.17 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is sourced from PubChem (CID 15972728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).