2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine

C38H59O8P — CID 67781945

IUPAC2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOC[C@H]1O[C@@H](Op2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)[C@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C38H59O8P/c1-35(2,3)22-17-24-25-18-23(36(4,5)6)20-27(38(10,11)12)30(25)45-47(44-29(24)26(19-22)37(7,8)9)46-34-33(42-16)32(41-15)31(40-14)28(43-34)21-39-13/h17-20,28,31-34H,21H2,1-16H3/t28-,31-,32+,33-,34+/m1/s1
InChIKeyYSMMDZPGXXQQED-LTWKBGODSA-N
MW674.86 g/mol
LogP9.32
Rot. Bonds7

About 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine

2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 67781945) has the molecular formula C38H59O8P and a molecular weight of 674.86 g/mol. Its IUPAC name is 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID67781945
Molecular FormulaC38H59O8P
Molecular Weight674.86 g/mol
Exact Mass674.39
IUPAC Name2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOC[C@H]1O[C@@H](Op2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)[C@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C38H59O8P/c1-35(2,3)22-17-24-25-18-23(36(4,5)6)20-27(38(10,11)12)30(25)45-47(44-29(24)26(19-22)37(7,8)9)46-34-33(42-16)32(41-15)31(40-14)28(43-34)21-39-13/h17-20,28,31-34H,21H2,1-16H3/t28-,31-,32+,33-,34+/m1/s1
InChIKeyYSMMDZPGXXQQED-LTWKBGODSA-N
XLogP9.32
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine (CID 67781945) is 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine is COC[C@H]1O[C@@H](Op2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)[C@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is YSMMDZPGXXQQED-LTWKBGODSA-N. The full InChI is InChI=1S/C38H59O8P/c1-35(2,3)22-17-24-25-18-23(36(4,5)6)20-27(38(10,11)12)30(25)45-47(44-29(24)26(19-22)37(7,8)9)46-34-33(42-16)32(41-15)31(40-14)28(43-34)21-39-13/h17-20,28,31-34H,21H2,1-16H3/t28-,31-,32+,33-,34+/m1/s1.
What are the key properties of 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine?
2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 674.86 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,10-tetratert-butyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 67781945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).