[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate

C27H37O10P — CID 70907155

IUPAC[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H37O10P/c1-4-18-8-9-19(15-20(18)13-17-7-10-21-22(14-17)33-12-11-32-21)27-26(30)25(29)24(28)23(37-27)16-36-38(31,34-5-2)35-6-3/h7-10,14-15,23-30H,4-6,11-13,16H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyMJTAAYAQIBXCCE-SEFGFODJSA-N
MW552.56 g/mol
LogP3.33
Rot. Bonds11

About [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate

[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate (PubChem CID 70907155) has the molecular formula C27H37O10P and a molecular weight of 552.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate
PubChem CID70907155
Molecular FormulaC27H37O10P
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate
SMILESCCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H37O10P/c1-4-18-8-9-19(15-20(18)13-17-7-10-21-22(14-17)33-12-11-32-21)27-26(30)25(29)24(28)23(37-27)16-36-38(31,34-5-2)35-6-3/h7-10,14-15,23-30H,4-6,11-13,16H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyMJTAAYAQIBXCCE-SEFGFODJSA-N
XLogP3.33
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate (CID 70907155) is [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate is CCOP(=O)(OCC)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate?
The InChIKey is MJTAAYAQIBXCCE-SEFGFODJSA-N. The full InChI is InChI=1S/C27H37O10P/c1-4-18-8-9-19(15-20(18)13-17-7-10-21-22(14-17)33-12-11-32-21)27-26(30)25(29)24(28)23(37-27)16-36-38(31,34-5-2)35-6-3/h7-10,14-15,23-30H,4-6,11-13,16H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate?
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate has a molecular weight of 552.56 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl diethyl phosphate is sourced from PubChem (CID 70907155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).