(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

C20H34O3 — CID 163190403

IUPAC(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESCC1(C)O[C@@H]1CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21
InChIInChI=1S/C20H34O3/c1-17(2)15(22-17)6-8-18(3)10-11-20(5)16(23-20)7-9-19(4,21)14-12-13(14)18/h13-16,21H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19-,20-/m1/s1
InChIKeyMCWVOWAWZDPFLF-WLRKVJHYSA-N
MW322.49 g/mol
LogP4.07
Rot. Bonds3

About (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (PubChem CID 163190403) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.

Molecular Properties

Compound Name(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
PubChem CID163190403
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESCC1(C)O[C@@H]1CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21
InChIInChI=1S/C20H34O3/c1-17(2)15(22-17)6-8-18(3)10-11-20(5)16(23-20)7-9-19(4,21)14-12-13(14)18/h13-16,21H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19-,20-/m1/s1
InChIKeyMCWVOWAWZDPFLF-WLRKVJHYSA-N
XLogP4.07
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The IUPAC name of (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (CID 163190403) is (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.
What is the SMILES notation for (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The canonical SMILES for (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is CC1(C)O[C@@H]1CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21.
What is the InChIKey of (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The InChIKey is MCWVOWAWZDPFLF-WLRKVJHYSA-N. The full InChI is InChI=1S/C20H34O3/c1-17(2)15(22-17)6-8-18(3)10-11-20(5)16(23-20)7-9-19(4,21)14-12-13(14)18/h13-16,21H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol has a molecular weight of 322.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is sourced from PubChem (CID 163190403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).