(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane

C20H20Cl2O3 — CID 10595861

IUPAC(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
SMILESClC1(Cl)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)CO[C@@H]21
InChIInChI=1S/C20H20Cl2O3/c21-20(22)17-18(24-12-15-9-5-2-6-10-15)16(13-25-19(17)20)23-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17-,18+,19+/m1/s1
InChIKeyQVQNALIXMLUPLQ-YRXWBPOGSA-N
MW379.28 g/mol
LogP4.36
Rot. Bonds6

About (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane

(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane (PubChem CID 10595861) has the molecular formula C20H20Cl2O3 and a molecular weight of 379.28 g/mol. Its IUPAC name is (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
PubChem CID10595861
Molecular FormulaC20H20Cl2O3
Molecular Weight379.28 g/mol
Exact Mass378.08
IUPAC Name(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
SMILESClC1(Cl)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)CO[C@@H]21
InChIInChI=1S/C20H20Cl2O3/c21-20(22)17-18(24-12-15-9-5-2-6-10-15)16(13-25-19(17)20)23-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17-,18+,19+/m1/s1
InChIKeyQVQNALIXMLUPLQ-YRXWBPOGSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(3R,4S,5R)-N-benzyl-3,4,5-tris(phenylmethoxy)oxan-2-amine
CID 71524271
(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 54179875
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(2R)-2-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethanol
CID 25208781
(3R,4R)-3-iodo-4-phenylmethoxyoxolane
CID 165354577
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane (CID 10595861) is (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane is ClC1(Cl)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)CO[C@@H]21.
What is the InChIKey of (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane?
The InChIKey is QVQNALIXMLUPLQ-YRXWBPOGSA-N. The full InChI is InChI=1S/C20H20Cl2O3/c21-20(22)17-18(24-12-15-9-5-2-6-10-15)16(13-25-19(17)20)23-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane?
(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane has a molecular weight of 379.28 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10595861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).