(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol

C15H26O3 — CID 102186301

IUPAC(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol
SMILESCC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)C[C@H](O)[C@H]21
InChIInChI=1S/C15H26O3/c1-14(2)6-10-9(8-16)4-5-12-15(3,18-12)7-11(17)13(10)14/h9-13,16-17H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15-/m1/s1
InChIKeyAUNXYBGCNSNKAX-GPVWGEJLSA-N
MW254.37 g/mol
LogP1.96
Rot. Bonds1

About (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol

(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol (PubChem CID 102186301) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol.

Molecular Properties

Compound Name(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol
PubChem CID102186301
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol
SMILESCC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)C[C@H](O)[C@H]21
InChIInChI=1S/C15H26O3/c1-14(2)6-10-9(8-16)4-5-12-15(3,18-12)7-11(17)13(10)14/h9-13,16-17H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15-/m1/s1
InChIKeyAUNXYBGCNSNKAX-GPVWGEJLSA-N
XLogP1.96
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol?
The IUPAC name of (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol (CID 102186301) is (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol.
What is the SMILES notation for (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol?
The canonical SMILES for (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol is CC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)C[C@H](O)[C@H]21.
What is the InChIKey of (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol?
The InChIKey is AUNXYBGCNSNKAX-GPVWGEJLSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(2)6-10-9(8-16)4-5-12-15(3,18-12)7-11(17)13(10)14/h9-13,16-17H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15-/m1/s1.
What are the key properties of (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol?
(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol has a molecular weight of 254.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol is sourced from PubChem (CID 102186301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).