benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate

C23H26O4 — CID 70456066

IUPACbenzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
SMILESC[C@@]12CC[C@@](CC(=O)OCc3ccccc3)(C[C@@H]1OCc1ccccc1)O2
InChIInChI=1S/C23H26O4/c1-22-12-13-23(27-22,14-20(22)25-16-18-8-4-2-5-9-18)15-21(24)26-17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/t20-,22+,23-/m0/s1
InChIKeyPMZDNINSXJZHKL-WWNPGLIZSA-N
MW366.46 g/mol
LogP4.42
Rot. Bonds7

About benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate

benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate (PubChem CID 70456066) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
PubChem CID70456066
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namebenzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
SMILESC[C@@]12CC[C@@](CC(=O)OCc3ccccc3)(C[C@@H]1OCc1ccccc1)O2
InChIInChI=1S/C23H26O4/c1-22-12-13-23(27-22,14-20(22)25-16-18-8-4-2-5-9-18)15-21(24)26-17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/t20-,22+,23-/m0/s1
InChIKeyPMZDNINSXJZHKL-WWNPGLIZSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate with MolForge

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Related Compounds

(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70456584
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
CID 70442331
1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70469630
1-[(3aS,4S,7aR)-2,2-dimethyl-4-phenylmethoxy-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
CID 15515435
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate
CID 70469515
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate?
The IUPAC name of benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate (CID 70456066) is benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate?
The canonical SMILES for benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate is C[C@@]12CC[C@@](CC(=O)OCc3ccccc3)(C[C@@H]1OCc1ccccc1)O2.
What is the InChIKey of benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate?
The InChIKey is PMZDNINSXJZHKL-WWNPGLIZSA-N. The full InChI is InChI=1S/C23H26O4/c1-22-12-13-23(27-22,14-20(22)25-16-18-8-4-2-5-9-18)15-21(24)26-17-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/t20-,22+,23-/m0/s1.
What are the key properties of benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate?
benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate has a molecular weight of 366.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate is sourced from PubChem (CID 70456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).