(1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol

C11H18O3 — CID 130756922

IUPAC(1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol
SMILESC[C@]12CCC[C@H](O)[C@H]1[C@H]1OCCO[C@@H]12
InChIInChI=1S/C11H18O3/c1-11-4-2-3-7(12)8(11)9-10(11)14-6-5-13-9/h7-10,12H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
InChIKeyBRNRSLQBQAGHPZ-HHKYUTTNSA-N
MW198.26 g/mol
LogP0.95
Rot. Bonds

About (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol

(1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol (PubChem CID 130756922) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol.

Molecular Properties

Compound Name(1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol
PubChem CID130756922
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol
SMILESC[C@]12CCC[C@H](O)[C@H]1[C@H]1OCCO[C@@H]12
InChIInChI=1S/C11H18O3/c1-11-4-2-3-7(12)8(11)9-10(11)14-6-5-13-9/h7-10,12H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
InChIKeyBRNRSLQBQAGHPZ-HHKYUTTNSA-N
XLogP0.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol?
The IUPAC name of (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol (CID 130756922) is (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol.
What is the SMILES notation for (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol?
The canonical SMILES for (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol is C[C@]12CCC[C@H](O)[C@H]1[C@H]1OCCO[C@@H]12.
What is the InChIKey of (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol?
The InChIKey is BRNRSLQBQAGHPZ-HHKYUTTNSA-N. The full InChI is InChI=1S/C11H18O3/c1-11-4-2-3-7(12)8(11)9-10(11)14-6-5-13-9/h7-10,12H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol?
(1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol has a molecular weight of 198.26 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8S,9S)-1-methyl-3,6-dioxatricyclo[6.4.0.02,7]dodecan-9-ol is sourced from PubChem (CID 130756922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).