(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol

C17H28O3 — CID 25223356

IUPAC(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol
SMILESC[C@@H]1CCC2=C(C1)[C@@H]1CO[C@@H](O)[C@@](C)([C@H]1CO)C2(C)C
InChIInChI=1S/C17H28O3/c1-10-5-6-13-11(7-10)12-9-20-15(19)17(4,14(12)8-18)16(13,2)3/h10,12,14-15,18-19H,5-9H2,1-4H3/t10-,12+,14+,15-,17-/m1/s1
InChIKeyIXRXHUMMXVDYOZ-IYAUZGFRSA-N
MW280.41 g/mol
LogP2.72
Rot. Bonds1

About (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol

(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol (PubChem CID 25223356) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol.

Molecular Properties

Compound Name(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol
PubChem CID25223356
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol
SMILESC[C@@H]1CCC2=C(C1)[C@@H]1CO[C@@H](O)[C@@](C)([C@H]1CO)C2(C)C
InChIInChI=1S/C17H28O3/c1-10-5-6-13-11(7-10)12-9-20-15(19)17(4,14(12)8-18)16(13,2)3/h10,12,14-15,18-19H,5-9H2,1-4H3/t10-,12+,14+,15-,17-/m1/s1
InChIKeyIXRXHUMMXVDYOZ-IYAUZGFRSA-N
XLogP2.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol?
The IUPAC name of (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol (CID 25223356) is (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol.
What is the SMILES notation for (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol?
The canonical SMILES for (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol is C[C@@H]1CCC2=C(C1)[C@@H]1CO[C@@H](O)[C@@](C)([C@H]1CO)C2(C)C.
What is the InChIKey of (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol?
The InChIKey is IXRXHUMMXVDYOZ-IYAUZGFRSA-N. The full InChI is InChI=1S/C17H28O3/c1-10-5-6-13-11(7-10)12-9-20-15(19)17(4,14(12)8-18)16(13,2)3/h10,12,14-15,18-19H,5-9H2,1-4H3/t10-,12+,14+,15-,17-/m1/s1.
What are the key properties of (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol?
(1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol has a molecular weight of 280.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9S,10R,13S)-13-(hydroxymethyl)-4,8,8,9-tetramethyl-11-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-10-ol is sourced from PubChem (CID 25223356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).