(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one

C10H12O5 — CID 71114628

IUPAC(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one
SMILESCC1(C)O[C@H]2OC3C(=O)C=C[C@]3(O)[C@H]2O1
InChIInChI=1S/C10H12O5/c1-9(2)14-7-8(15-9)13-6-5(11)3-4-10(6,7)12/h3-4,6-8,12H,1-2H3/t6?,7-,8+,10+/m0/s1
InChIKeyLLOBVYVNCKYUCW-NQHCQLFLSA-N
MW212.20 g/mol
LogP-0.27
Rot. Bonds

About (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one

(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one (PubChem CID 71114628) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one.

Molecular Properties

Compound Name(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one
PubChem CID71114628
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one
SMILESCC1(C)O[C@H]2OC3C(=O)C=C[C@]3(O)[C@H]2O1
InChIInChI=1S/C10H12O5/c1-9(2)14-7-8(15-9)13-6-5(11)3-4-10(6,7)12/h3-4,6-8,12H,1-2H3/t6?,7-,8+,10+/m0/s1
InChIKeyLLOBVYVNCKYUCW-NQHCQLFLSA-N
XLogP-0.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one?
The IUPAC name of (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one (CID 71114628) is (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one.
What is the SMILES notation for (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one?
The canonical SMILES for (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one is CC1(C)O[C@H]2OC3C(=O)C=C[C@]3(O)[C@H]2O1.
What is the InChIKey of (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one?
The InChIKey is LLOBVYVNCKYUCW-NQHCQLFLSA-N. The full InChI is InChI=1S/C10H12O5/c1-9(2)14-7-8(15-9)13-6-5(11)3-4-10(6,7)12/h3-4,6-8,12H,1-2H3/t6?,7-,8+,10+/m0/s1.
What are the key properties of (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one?
(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one has a molecular weight of 212.20 g/mol, XLogP of -0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one is sourced from PubChem (CID 71114628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).