(1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane

C28H28Cl2O4 — CID 11016553

IUPAC(1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
SMILESClC1(Cl)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C28H28Cl2O4/c29-28(30)24-26(33-18-22-14-8-3-9-15-22)25(32-17-21-12-6-2-7-13-21)23(34-27(24)28)19-31-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24-,25-,26-,27+/m1/s1
InChIKeyMLWOPDONKKNNFH-ACFIUOAZSA-N
MW499.43 g/mol
LogP5.95
Rot. Bonds10

About (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane

(1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane (PubChem CID 11016553) has the molecular formula C28H28Cl2O4 and a molecular weight of 499.43 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
PubChem CID11016553
Molecular FormulaC28H28Cl2O4
Molecular Weight499.43 g/mol
Exact Mass498.14
IUPAC Name(1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
SMILESClC1(Cl)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C28H28Cl2O4/c29-28(30)24-26(33-18-22-14-8-3-9-15-22)25(32-17-21-12-6-2-7-13-21)23(34-27(24)28)19-31-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24-,25-,26-,27+/m1/s1
InChIKeyMLWOPDONKKNNFH-ACFIUOAZSA-N
XLogP5.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane (CID 11016553) is (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane is ClC1(Cl)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21.
What is the InChIKey of (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
The InChIKey is MLWOPDONKKNNFH-ACFIUOAZSA-N. The full InChI is InChI=1S/C28H28Cl2O4/c29-28(30)24-26(33-18-22-14-8-3-9-15-22)25(32-17-21-12-6-2-7-13-21)23(34-27(24)28)19-31-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
(1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane has a molecular weight of 499.43 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 11016553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).