(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene

C10H13ClO3 — CID 134882803

IUPAC(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1C=C(Cl)C[C@@H]2O1
InChIInChI=1S/C10H13ClO3/c1-10(2)13-8-6-3-5(11)4-7(12-6)9(8)14-10/h3,6-9H,4H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyBDBUCPOUVYQQAA-XAVMHZPKSA-N
MW216.66 g/mol
LogP1.80
Rot. Bonds

About (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene

(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene (PubChem CID 134882803) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene.

Molecular Properties

Compound Name(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene
PubChem CID134882803
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1C=C(Cl)C[C@@H]2O1
InChIInChI=1S/C10H13ClO3/c1-10(2)13-8-6-3-5(11)4-7(12-6)9(8)14-10/h3,6-9H,4H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyBDBUCPOUVYQQAA-XAVMHZPKSA-N
XLogP1.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene?
The IUPAC name of (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene (CID 134882803) is (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene.
What is the SMILES notation for (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene?
The canonical SMILES for (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene is CC1(C)O[C@@H]2[C@H](O1)[C@H]1C=C(Cl)C[C@@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene?
The InChIKey is BDBUCPOUVYQQAA-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-10(2)13-8-6-3-5(11)4-7(12-6)9(8)14-10/h3,6-9H,4H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene?
(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene has a molecular weight of 216.66 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene is sourced from PubChem (CID 134882803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).