(1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol

C12H20O4 — CID 58077670

IUPAC(1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESCCC[C@H]1CC[C@@H]2O[C@H]3C[C@]2(COC3O)O1
InChIInChI=1S/C12H20O4/c1-2-3-8-4-5-10-12(16-8)6-9(15-10)11(13)14-7-12/h8-11,13H,2-7H2,1H3/t8-,9-,10-,11?,12+/m0/s1
InChIKeySCYQKGJQQJDONY-WWJBOSNHSA-N
MW228.29 g/mol
LogP1.21
Rot. Bonds2

About (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol

(1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol (PubChem CID 58077670) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol.

Molecular Properties

Compound Name(1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
PubChem CID58077670
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESCCC[C@H]1CC[C@@H]2O[C@H]3C[C@]2(COC3O)O1
InChIInChI=1S/C12H20O4/c1-2-3-8-4-5-10-12(16-8)6-9(15-10)11(13)14-7-12/h8-11,13H,2-7H2,1H3/t8-,9-,10-,11?,12+/m0/s1
InChIKeySCYQKGJQQJDONY-WWJBOSNHSA-N
XLogP1.21
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The IUPAC name of (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol (CID 58077670) is (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol.
What is the SMILES notation for (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The canonical SMILES for (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol is CCC[C@H]1CC[C@@H]2O[C@H]3C[C@]2(COC3O)O1.
What is the InChIKey of (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The InChIKey is SCYQKGJQQJDONY-WWJBOSNHSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-8-4-5-10-12(16-8)6-9(15-10)11(13)14-7-12/h8-11,13H,2-7H2,1H3/t8-,9-,10-,11?,12+/m0/s1.
What are the key properties of (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
(1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol has a molecular weight of 228.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,8S)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol is sourced from PubChem (CID 58077670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).