(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene

C21H21ClO3 — CID 102431638

IUPAC(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
SMILESClC1[C@@H](OCc2ccccc2)[C@H]2C=C[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H21ClO3/c22-19-20(23-13-15-7-3-1-4-8-15)17-11-12-18(25-17)21(19)24-14-16-9-5-2-6-10-16/h1-12,17-21H,13-14H2/t17-,18+,19?,20+,21-
InChIKeyAWACDKOTQNIBDC-JCCIXQHDSA-N
MW356.85 g/mol
LogP4.10
Rot. Bonds6

About (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene

(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 102431638) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID102431638
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
SMILESClC1[C@@H](OCc2ccccc2)[C@H]2C=C[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H21ClO3/c22-19-20(23-13-15-7-3-1-4-8-15)17-11-12-18(25-17)21(19)24-14-16-9-5-2-6-10-16/h1-12,17-21H,13-14H2/t17-,18+,19?,20+,21-
InChIKeyAWACDKOTQNIBDC-JCCIXQHDSA-N
XLogP4.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene (CID 102431638) is (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene is ClC1[C@@H](OCc2ccccc2)[C@H]2C=C[C@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is AWACDKOTQNIBDC-JCCIXQHDSA-N. The full InChI is InChI=1S/C21H21ClO3/c22-19-20(23-13-15-7-3-1-4-8-15)17-11-12-18(25-17)21(19)24-14-16-9-5-2-6-10-16/h1-12,17-21H,13-14H2/t17-,18+,19?,20+,21-.
What are the key properties of (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene?
(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 356.85 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 102431638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).