(1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol

C20H32O2 — CID 11324173

IUPAC(1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](O)[C@]3(C)[C@@H](O)C2
InChIInChI=1S/C20H32O2/c1-12-6-5-7-13(2)16-11-18(22)20(4)17(21)10-15(9-8-12)14(3)19(16)20/h12,16-19,21-22H,2,5-11H2,1,3-4H3/t12-,16-,17-,18+,19+,20-/m0/s1
InChIKeyFEXKLZKJWJGBAY-JHBMXPPKSA-N
MW304.47 g/mol
LogP4.23
Rot. Bonds

About (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol

(1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol (PubChem CID 11324173) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol.

Molecular Properties

Compound Name(1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol
PubChem CID11324173
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](O)[C@]3(C)[C@@H](O)C2
InChIInChI=1S/C20H32O2/c1-12-6-5-7-13(2)16-11-18(22)20(4)17(21)10-15(9-8-12)14(3)19(16)20/h12,16-19,21-22H,2,5-11H2,1,3-4H3/t12-,16-,17-,18+,19+,20-/m0/s1
InChIKeyFEXKLZKJWJGBAY-JHBMXPPKSA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol?
The IUPAC name of (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol (CID 11324173) is (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol.
What is the SMILES notation for (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol?
The canonical SMILES for (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol is C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](O)[C@]3(C)[C@@H](O)C2.
What is the InChIKey of (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol?
The InChIKey is FEXKLZKJWJGBAY-JHBMXPPKSA-N. The full InChI is InChI=1S/C20H32O2/c1-12-6-5-7-13(2)16-11-18(22)20(4)17(21)10-15(9-8-12)14(3)19(16)20/h12,16-19,21-22H,2,5-11H2,1,3-4H3/t12-,16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol?
(1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol has a molecular weight of 304.47 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,11S,12R,13R,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol is sourced from PubChem (CID 11324173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).