(1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C17H20O4 — CID 10850892

IUPAC(1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@@]12C(=O)OC[C@@H]1[C@@]1(COCc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C17H20O4/c1-16-13(10-20-15(16)18)17(8-7-14(16)21-17)11-19-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-,16+,17-/m0/s1
InChIKeyWNCQYCXUWZJWAV-DIECFANBSA-N
MW288.34 g/mol
LogP2.31
Rot. Bonds4

About (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 10850892) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID10850892
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@@]12C(=O)OC[C@@H]1[C@@]1(COCc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C17H20O4/c1-16-13(10-20-15(16)18)17(8-7-14(16)21-17)11-19-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-,16+,17-/m0/s1
InChIKeyWNCQYCXUWZJWAV-DIECFANBSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
CID 57053674
(2R,5S)-2-ethyl-5-phenyl-2-(phenylmethoxymethyl)oxolane
CID 7832534
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
2,2-dimethyl-5-phenyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-one
CID 10733884
3-[(2S,5R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 124677262

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 10850892) is (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is C[C@@]12C(=O)OC[C@@H]1[C@@]1(COCc3ccccc3)CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is WNCQYCXUWZJWAV-DIECFANBSA-N. The full InChI is InChI=1S/C17H20O4/c1-16-13(10-20-15(16)18)17(8-7-14(16)21-17)11-19-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-,16+,17-/m0/s1.
What are the key properties of (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 288.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-2-methyl-7-(phenylmethoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 10850892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).