(3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol

C17H24O3 — CID 11265857

IUPAC(3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol
SMILESCCO[C@H]1OC[C@]2(C)c3c(ccc(C)c31)C(C)(C)[C@H]2O
InChIInChI=1S/C17H24O3/c1-6-19-14-12-10(2)7-8-11-13(12)17(5,9-20-14)15(18)16(11,3)4/h7-8,14-15,18H,6,9H2,1-5H3/t14-,15+,17+/m0/s1
InChIKeyWVMUFKGZUAMWJW-ZMSDIMECSA-N
MW276.38 g/mol
LogP2.97
Rot. Bonds2

About (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol

(3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol (PubChem CID 11265857) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol.

Molecular Properties

Compound Name(3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol
PubChem CID11265857
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol
SMILESCCO[C@H]1OC[C@]2(C)c3c(ccc(C)c31)C(C)(C)[C@H]2O
InChIInChI=1S/C17H24O3/c1-6-19-14-12-10(2)7-8-11-13(12)17(5,9-20-14)15(18)16(11,3)4/h7-8,14-15,18H,6,9H2,1-5H3/t14-,15+,17+/m0/s1
InChIKeyWVMUFKGZUAMWJW-ZMSDIMECSA-N
XLogP2.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol?
The IUPAC name of (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol (CID 11265857) is (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol.
What is the SMILES notation for (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol?
The canonical SMILES for (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol is CCO[C@H]1OC[C@]2(C)c3c(ccc(C)c31)C(C)(C)[C@H]2O.
What is the InChIKey of (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol?
The InChIKey is WVMUFKGZUAMWJW-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-19-14-12-10(2)7-8-11-13(12)17(5,9-20-14)15(18)16(11,3)4/h7-8,14-15,18H,6,9H2,1-5H3/t14-,15+,17+/m0/s1.
What are the key properties of (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol?
(3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol has a molecular weight of 276.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol is sourced from PubChem (CID 11265857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).