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

C15H20O4 — CID 139591191

IUPAC(1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
SMILESCc1cc2c(cc1O)[C@@]1(C)C[C@](O)(C[C@]1(C)CO)O2
InChIInChI=1S/C15H20O4/c1-9-4-12-10(5-11(9)17)14(3)7-15(18,19-12)6-13(14,2)8-16/h4-5,16-18H,6-8H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyPQYRPMWTGXYUTL-KFWWJZLASA-N
MW264.32 g/mol
LogP1.83
Rot. Bonds1

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

(1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol (PubChem CID 139591191) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol.

Molecular Properties

Compound Name(1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
PubChem CID139591191
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
SMILESCc1cc2c(cc1O)[C@@]1(C)C[C@](O)(C[C@]1(C)CO)O2
InChIInChI=1S/C15H20O4/c1-9-4-12-10(5-11(9)17)14(3)7-15(18,19-12)6-13(14,2)8-16/h4-5,16-18H,6-8H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyPQYRPMWTGXYUTL-KFWWJZLASA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

Enokipodin C
CID 11043646
Enokipodin A
CID 10800580
6-t-Butyl-5-hydroxy-2,3-dihydrobenzofuran
CID 14143240
Zataroside B
CID 14589106
1,5,12,12-Tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
CID 21578749
7-tert-butyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 9980585
3,3',4,4'-Tetrahydro-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi(2H-1-benzopyran)-6,6'-diol
CID 10937491
1,5,12,12-Tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9,11-triol
CID 72756155
Acremine R
CID 72191331
Hitoyopodin A
CID 139591189
Zataroside A
CID 25102046
Flamvelutpenoid B
CID 57327791

Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The IUPAC name of (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol (CID 139591191) is (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol.
What is the SMILES notation for (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The canonical SMILES for (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-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)(C[C@]1(C)CO)O2.
What is the InChIKey of (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
The InChIKey is PQYRPMWTGXYUTL-KFWWJZLASA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-12-10(5-11(9)17)14(3)7-15(18,19-12)6-13(14,2)8-16/h4-5,16-18H,6-8H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol?
(1S,9R,11S)-11-(hydroxymethyl)-1,5,11-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 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S)-11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol is sourced from PubChem (CID 139591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).