(1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one

C17H20O5 — CID 45113999

IUPAC(1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2O[C@@H]3C(=O)CC[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H20O5/c1-16(2)21-14-15(22-16)20-13-12(18)8-9-17(13,14)19-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14+,15-,17-/m1/s1
InChIKeyJIWHPAUZJQMSPT-JYYAWHABSA-N
MW304.34 g/mol
LogP2.18
Rot. Bonds3

About (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one

(1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one (PubChem CID 45113999) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one
PubChem CID45113999
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2O[C@@H]3C(=O)CC[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H20O5/c1-16(2)21-14-15(22-16)20-13-12(18)8-9-17(13,14)19-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14+,15-,17-/m1/s1
InChIKeyJIWHPAUZJQMSPT-JYYAWHABSA-N
XLogP2.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one?
The IUPAC name of (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one (CID 45113999) is (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one.
What is the SMILES notation for (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one?
The canonical SMILES for (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one is CC1(C)O[C@H]2O[C@@H]3C(=O)CC[C@]3(OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one?
The InChIKey is JIWHPAUZJQMSPT-JYYAWHABSA-N. The full InChI is InChI=1S/C17H20O5/c1-16(2)21-14-15(22-16)20-13-12(18)8-9-17(13,14)19-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14+,15-,17-/m1/s1.
What are the key properties of (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one?
(1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one has a molecular weight of 304.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S)-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-one is sourced from PubChem (CID 45113999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).