(1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol

C15H20O3 — CID 139591189

IUPAC(1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
SMILESCc1cc2c(cc1O)[C@@]1(C)C[C@](O)(CC1(C)C)O2
InChIInChI=1S/C15H20O3/c1-9-5-12-10(6-11(9)16)14(4)8-15(17,18-12)7-13(14,2)3/h5-6,16-17H,7-8H2,1-4H3/t14-,15+/m1/s1
InChIKeyXOUGEILHFRFJQL-CABCVRRESA-N
MW248.32 g/mol
LogP2.86
Rot. Bonds

About (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol

(1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol (PubChem CID 139591189) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol.

Molecular Properties

Compound Name(1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
PubChem CID139591189
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
SMILESCc1cc2c(cc1O)[C@@]1(C)C[C@](O)(CC1(C)C)O2
InChIInChI=1S/C15H20O3/c1-9-5-12-10(6-11(9)16)14(4)8-15(17,18-12)7-13(14,2)3/h5-6,16-17H,7-8H2,1-4H3/t14-,15+/m1/s1
InChIKeyXOUGEILHFRFJQL-CABCVRRESA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol with MolForge

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Related Compounds

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6-Hydroxy-2,2,5,7-tetramethylchroman
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1,5,12,12-Tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
CID 21578749
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CID 103737

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The IUPAC name of (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol (CID 139591189) is (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol.
What is the SMILES notation for (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The canonical SMILES for (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol is Cc1cc2c(cc1O)[C@@]1(C)C[C@](O)(CC1(C)C)O2.
What is the InChIKey of (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The InChIKey is XOUGEILHFRFJQL-CABCVRRESA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-12-10(6-11(9)16)14(4)8-15(17,18-12)7-13(14,2)3/h5-6,16-17H,7-8H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
(1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol has a molecular weight of 248.32 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol is sourced from PubChem (CID 139591189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).