(1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol

C15H24O4 — CID 170990227

IUPAC(1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol
SMILESC[C@@]12[C@H](O)C[C@@H](O[C@@H]3CC(CO)CC[C@@]31C)[C@@]21CO1
InChIInChI=1S/C15H24O4/c1-13-4-3-9(7-16)5-11(13)19-12-6-10(17)14(13,2)15(12)8-18-15/h9-12,16-17H,3-8H2,1-2H3/t9?,10-,11-,12-,13+,14-,15+/m1/s1
InChIKeyACAJMPXZHWKIDR-KATZOVBSSA-N
MW268.35 g/mol
LogP1.09
Rot. Bonds1

About (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol

(1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol (PubChem CID 170990227) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol.

Molecular Properties

Compound Name(1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol
PubChem CID170990227
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol
SMILESC[C@@]12[C@H](O)C[C@@H](O[C@@H]3CC(CO)CC[C@@]31C)[C@@]21CO1
InChIInChI=1S/C15H24O4/c1-13-4-3-9(7-16)5-11(13)19-12-6-10(17)14(13,2)15(12)8-18-15/h9-12,16-17H,3-8H2,1-2H3/t9?,10-,11-,12-,13+,14-,15+/m1/s1
InChIKeyACAJMPXZHWKIDR-KATZOVBSSA-N
XLogP1.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol?
The IUPAC name of (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol (CID 170990227) is (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol.
What is the SMILES notation for (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol?
The canonical SMILES for (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol is C[C@@]12[C@H](O)C[C@@H](O[C@@H]3CC(CO)CC[C@@]31C)[C@@]21CO1.
What is the InChIKey of (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol?
The InChIKey is ACAJMPXZHWKIDR-KATZOVBSSA-N. The full InChI is InChI=1S/C15H24O4/c1-13-4-3-9(7-16)5-11(13)19-12-6-10(17)14(13,2)15(12)8-18-15/h9-12,16-17H,3-8H2,1-2H3/t9?,10-,11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol?
(1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol has a molecular weight of 268.35 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-ol is sourced from PubChem (CID 170990227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).