(1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol

C15H24O3 — CID 15977497

IUPAC(1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol
SMILESC=C1C[C@@H]2C[C@@H]3[C@H]1[C@]2(C)[C@H](O)[C@H](O)[C@@H](O)C3(C)C
InChIInChI=1S/C15H24O3/c1-7-5-8-6-9-10(7)15(8,4)13(18)11(16)12(17)14(9,2)3/h8-13,16-18H,1,5-6H2,2-4H3/t8-,9-,10+,11-,12-,13-,15-/m1/s1
InChIKeyDAASHTBRGSTLDB-RQDIDLLISA-N
MW252.35 g/mol
LogP1.33
Rot. Bonds

About (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol

(1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol (PubChem CID 15977497) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol
PubChem CID15977497
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol
SMILESC=C1C[C@@H]2C[C@@H]3[C@H]1[C@]2(C)[C@H](O)[C@H](O)[C@@H](O)C3(C)C
InChIInChI=1S/C15H24O3/c1-7-5-8-6-9-10(7)15(8,4)13(18)11(16)12(17)14(9,2)3/h8-13,16-18H,1,5-6H2,2-4H3/t8-,9-,10+,11-,12-,13-,15-/m1/s1
InChIKeyDAASHTBRGSTLDB-RQDIDLLISA-N
XLogP1.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol?
The IUPAC name of (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol (CID 15977497) is (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol.
What is the SMILES notation for (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol?
The canonical SMILES for (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol is C=C1C[C@@H]2C[C@@H]3[C@H]1[C@]2(C)[C@H](O)[C@H](O)[C@@H](O)C3(C)C.
What is the InChIKey of (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol?
The InChIKey is DAASHTBRGSTLDB-RQDIDLLISA-N. The full InChI is InChI=1S/C15H24O3/c1-7-5-8-6-9-10(7)15(8,4)13(18)11(16)12(17)14(9,2)3/h8-13,16-18H,1,5-6H2,2-4H3/t8-,9-,10+,11-,12-,13-,15-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol?
(1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol has a molecular weight of 252.35 g/mol, XLogP of 1.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S,7R,9S)-2,6,6-trimethyl-11-methylidenetricyclo[5.4.0.02,9]undecane-3,4,5-triol is sourced from PubChem (CID 15977497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).