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

C26H32O9 — CID 70907147

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 ethyl carbonate
SMILESCCOC(=O)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H32O9/c1-3-16-6-7-17(13-18(16)11-15-5-8-19-20(12-15)33-10-9-32-19)25-24(29)23(28)22(27)21(35-25)14-34-26(30)31-4-2/h5-8,12-13,21-25,27-29H,3-4,9-11,14H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyLWWYWWZUCOEFIB-RXFVIIJJSA-N
MW488.53 g/mol
LogP2.31
Rot. Bonds7

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 ethyl carbonate

[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate (PubChem CID 70907147) has the molecular formula C26H32O9 and a molecular weight of 488.53 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 ethyl carbonate.

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 ethyl carbonate
PubChem CID70907147
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
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 ethyl carbonate
SMILESCCOC(=O)OC[C@H]1O[C@@H](c2ccc(CC)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H32O9/c1-3-16-6-7-17(13-18(16)11-15-5-8-19-20(12-15)33-10-9-32-19)25-24(29)23(28)22(27)21(35-25)14-34-26(30)31-4-2/h5-8,12-13,21-25,27-29H,3-4,9-11,14H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyLWWYWWZUCOEFIB-RXFVIIJJSA-N
XLogP2.31
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate with MolForge

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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 ethyl carbonate?
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 ethyl carbonate (CID 70907147) 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 ethyl carbonate.
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 ethyl carbonate?
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 ethyl carbonate is CCOC(=O)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 ethyl carbonate?
The InChIKey is LWWYWWZUCOEFIB-RXFVIIJJSA-N. The full InChI is InChI=1S/C26H32O9/c1-3-16-6-7-17(13-18(16)11-15-5-8-19-20(12-15)33-10-9-32-19)25-24(29)23(28)22(27)21(35-25)14-34-26(30)31-4-2/h5-8,12-13,21-25,27-29H,3-4,9-11,14H2,1-2H3/t21-,22-,23+,24-,25+/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 ethyl carbonate?
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate has a molecular weight of 488.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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 ethyl carbonate is sourced from PubChem (CID 70907147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).