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

C15H20O4 — CID 139591190

IUPAC(1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
SMILESCC1(C)C[C@@]2(O)C[C@]1(C)c1cc(O)c(CO)cc1O2
InChIInChI=1S/C15H20O4/c1-13(2)7-15(18)8-14(13,3)10-5-11(17)9(6-16)4-12(10)19-15/h4-5,16-18H,6-8H2,1-3H3/t14-,15+/m1/s1
InChIKeyTXEWQNHJNPBCJE-CABCVRRESA-N
MW264.32 g/mol
LogP2.04
Rot. Bonds1

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

(1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol (PubChem CID 139591190) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol.

Molecular Properties

Compound Name(1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
PubChem CID139591190
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
SMILESCC1(C)C[C@@]2(O)C[C@]1(C)c1cc(O)c(CO)cc1O2
InChIInChI=1S/C15H20O4/c1-13(2)7-15(18)8-14(13,3)10-5-11(17)9(6-16)4-12(10)19-15/h4-5,16-18H,6-8H2,1-3H3/t14-,15+/m1/s1
InChIKeyTXEWQNHJNPBCJE-CABCVRRESA-N
XLogP2.04
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The IUPAC name of (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol (CID 139591190) is (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol.
What is the SMILES notation for (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The canonical SMILES for (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol is CC1(C)C[C@@]2(O)C[C@]1(C)c1cc(O)c(CO)cc1O2.
What is the InChIKey of (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The InChIKey is TXEWQNHJNPBCJE-CABCVRRESA-N. The full InChI is InChI=1S/C15H20O4/c1-13(2)7-15(18)8-14(13,3)10-5-11(17)9(6-16)4-12(10)19-15/h4-5,16-18H,6-8H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
(1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol has a molecular weight of 264.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol is sourced from PubChem (CID 139591190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).