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

C15H20O3 — CID 11390996

IUPAC(3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol
SMILESCc1ccc2c3c1[C@@H](O)OC[C@@]3(C)[C@H](O)C2(C)C
InChIInChI=1S/C15H20O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,12-13,16-17H,7H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyNOSCKDVJLGMLSG-GZBFAFLISA-N
MW248.32 g/mol
LogP1.93
Rot. Bonds

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

(3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol (PubChem CID 11390996) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol.

Molecular Properties

Compound Name(3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol
PubChem CID11390996
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol
SMILESCc1ccc2c3c1[C@@H](O)OC[C@@]3(C)[C@H](O)C2(C)C
InChIInChI=1S/C15H20O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,12-13,16-17H,7H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyNOSCKDVJLGMLSG-GZBFAFLISA-N
XLogP1.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol?
The IUPAC name of (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol (CID 11390996) is (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol.
What is the SMILES notation for (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol?
The canonical SMILES for (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol is Cc1ccc2c3c1[C@@H](O)OC[C@@]3(C)[C@H](O)C2(C)C.
What is the InChIKey of (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol?
The InChIKey is NOSCKDVJLGMLSG-GZBFAFLISA-N. The full InChI is InChI=1S/C15H20O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,12-13,16-17H,7H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol?
(3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol has a molecular weight of 248.32 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol is sourced from PubChem (CID 11390996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).