6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine

C28H22O7P2 — CID 101435798

IUPAC6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)op(O[C@@H]1COC[C@H]1Op1oc3ccccc3c3ccccc3o1)oc1ccccc12
InChIInChI=1S/C28H22O7P2/c1-5-13-23-19(9-1)20-10-2-6-14-24(20)31-36(30-23)34-27-17-29-18-28(27)35-37-32-25-15-7-3-11-21(25)22-12-4-8-16-26(22)33-37/h1-16,27-28H,17-18H2/t27-,28-/m1/s1
InChIKeyOHEXMQKBTLKOQU-VSGBNLITSA-N
MW532.43 g/mol
LogP8.22
Rot. Bonds4

About 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine

6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 101435798) has the molecular formula C28H22O7P2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID101435798
Molecular FormulaC28H22O7P2
Molecular Weight532.43 g/mol
Exact Mass532.08
IUPAC Name6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)op(O[C@@H]1COC[C@H]1Op1oc3ccccc3c3ccccc3o1)oc1ccccc12
InChIInChI=1S/C28H22O7P2/c1-5-13-23-19(9-1)20-10-2-6-14-24(20)31-36(30-23)34-27-17-29-18-28(27)35-37-32-25-15-7-3-11-21(25)22-12-4-8-16-26(22)33-37/h1-16,27-28H,17-18H2/t27-,28-/m1/s1
InChIKeyOHEXMQKBTLKOQU-VSGBNLITSA-N
XLogP8.22
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Related Compounds

2-(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxymethyl)phenol
CID 130412052
benzo[d][1,3,2]benzodioxaphosphepin-6-yl propanoate
CID 57409602
[(2R,3R,4R,5R)-3,4-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 23628927
6-naphthalen-1-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 14637273
6-methylbenzo[d][1,3,2]benzodioxaphosphepine
CID 20673842
6-[2-(3-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 162782238
(1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]
CID 11542395
2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-phenylpyridine
CID 140807977
1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione
CID 58931655
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-6-bromo-3,5-dimethylphenyl)-3-bromo-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 59931122
[(3R,4R)-4-diphenylphosphanyloxyoxolan-3-yl]oxy-diphenylphosphane
CID 11488268
dibenzofuran;hydrofluoride
CID 158307405

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine (CID 101435798) is 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine is c1ccc2c(c1)op(O[C@@H]1COC[C@H]1Op1oc3ccccc3c3ccccc3o1)oc1ccccc12.
What is the InChIKey of 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is OHEXMQKBTLKOQU-VSGBNLITSA-N. The full InChI is InChI=1S/C28H22O7P2/c1-5-13-23-19(9-1)20-10-2-6-14-24(20)31-36(30-23)34-27-17-29-18-28(27)35-37-32-25-15-7-3-11-21(25)22-12-4-8-16-26(22)33-37/h1-16,27-28H,17-18H2/t27-,28-/m1/s1.
What are the key properties of 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 532.43 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-4-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 101435798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).