(1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

C11H14O5 — CID 10513404

IUPAC(1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESC[C@]12O[C@@H](O)[C@@H]3C[C@@H]4C(=O)O[C@](C)(O1)[C@@H]4[C@@H]32
InChIInChI=1S/C11H14O5/c1-10-6-4(8(12)14-10)3-5-7(6)11(2,16-10)15-9(5)13/h4-8,12H,3H2,1-2H3/t4-,5+,6-,7+,8-,10+,11-/m1/s1
InChIKeyQXQKDNOZMJWKAV-KEKVFSCNSA-N
MW226.23 g/mol
LogP0.22
Rot. Bonds

About (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

(1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (PubChem CID 10513404) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.

Molecular Properties

Compound Name(1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
PubChem CID10513404
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESC[C@]12O[C@@H](O)[C@@H]3C[C@@H]4C(=O)O[C@](C)(O1)[C@@H]4[C@@H]32
InChIInChI=1S/C11H14O5/c1-10-6-4(8(12)14-10)3-5-7(6)11(2,16-10)15-9(5)13/h4-8,12H,3H2,1-2H3/t4-,5+,6-,7+,8-,10+,11-/m1/s1
InChIKeyQXQKDNOZMJWKAV-KEKVFSCNSA-N
XLogP0.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The IUPAC name of (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (CID 10513404) is (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.
What is the SMILES notation for (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The canonical SMILES for (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is C[C@]12O[C@@H](O)[C@@H]3C[C@@H]4C(=O)O[C@](C)(O1)[C@@H]4[C@@H]32.
What is the InChIKey of (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The InChIKey is QXQKDNOZMJWKAV-KEKVFSCNSA-N. The full InChI is InChI=1S/C11H14O5/c1-10-6-4(8(12)14-10)3-5-7(6)11(2,16-10)15-9(5)13/h4-8,12H,3H2,1-2H3/t4-,5+,6-,7+,8-,10+,11-/m1/s1.
What are the key properties of (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
(1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one has a molecular weight of 226.23 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7R,9S,10R,11R)-7-hydroxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is sourced from PubChem (CID 10513404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).