6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine

C40H59O8P — CID 11977380

IUPAC6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](Op3oc4c(C(C)(C)C)cc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(C(C)(C)C)c4o3)[C@H]2O1
InChIInChI=1S/C40H59O8P/c1-35(2,3)22-17-24-25-18-23(36(4,5)6)20-27(38(10,11)12)30(25)47-49(46-29(24)26(19-22)37(7,8)9)48-32-31(28-21-41-39(13,14)43-28)42-34-33(32)44-40(15,16)45-34/h17-20,28,31-34H,21H2,1-16H3/t28-,31-,32+,33-,34-/m1/s1
InChIKeySGKAHOIIVYZQGH-GJUAJPGXSA-N
MW698.88 g/mol
LogP10.31
Rot. Bonds3

About 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine

6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 11977380) has the molecular formula C40H59O8P and a molecular weight of 698.88 g/mol. Its IUPAC name is 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID11977380
Molecular FormulaC40H59O8P
Molecular Weight698.88 g/mol
Exact Mass698.39
IUPAC Name6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](Op3oc4c(C(C)(C)C)cc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(C(C)(C)C)c4o3)[C@H]2O1
InChIInChI=1S/C40H59O8P/c1-35(2,3)22-17-24-25-18-23(36(4,5)6)20-27(38(10,11)12)30(25)47-49(46-29(24)26(19-22)37(7,8)9)48-32-31(28-21-41-39(13,14)43-28)42-34-33(32)44-40(15,16)45-34/h17-20,28,31-34H,21H2,1-16H3/t28-,31-,32+,33-,34-/m1/s1
InChIKeySGKAHOIIVYZQGH-GJUAJPGXSA-N
XLogP10.31
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine (CID 11977380) is 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](Op3oc4c(C(C)(C)C)cc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(C(C)(C)C)c4o3)[C@H]2O1.
What is the InChIKey of 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is SGKAHOIIVYZQGH-GJUAJPGXSA-N. The full InChI is InChI=1S/C40H59O8P/c1-35(2,3)22-17-24-25-18-23(36(4,5)6)20-27(38(10,11)12)30(25)47-49(46-29(24)26(19-22)37(7,8)9)48-32-31(28-21-41-39(13,14)43-28)42-34-33(32)44-40(15,16)45-34/h17-20,28,31-34H,21H2,1-16H3/t28-,31-,32+,33-,34-/m1/s1.
What are the key properties of 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 698.88 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 11977380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).