1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone

C23H26O6S — CID 59278969

IUPAC1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cc2cc3c(cc2C)CO[C@]32S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26O6S/c1-12-7-17-11-29-23(22(28)21(27)20(26)19(10-24)30-23)18(17)9-16(12)8-14-3-5-15(6-4-14)13(2)25/h3-7,9,19-22,24,26-28H,8,10-11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyVFPGTLOKWGJYEF-ZQGJOIPISA-N
MW430.52 g/mol
LogP1.66
Rot. Bonds4

About 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone

1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone (PubChem CID 59278969) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone
PubChem CID59278969
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cc2cc3c(cc2C)CO[C@]32S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26O6S/c1-12-7-17-11-29-23(22(28)21(27)20(26)19(10-24)30-23)18(17)9-16(12)8-14-3-5-15(6-4-14)13(2)25/h3-7,9,19-22,24,26-28H,8,10-11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyVFPGTLOKWGJYEF-ZQGJOIPISA-N
XLogP1.66
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone (CID 59278969) is 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(Cc2cc3c(cc2C)CO[C@]32S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone?
The InChIKey is VFPGTLOKWGJYEF-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H26O6S/c1-12-7-17-11-29-23(22(28)21(27)20(26)19(10-24)30-23)18(17)9-16(12)8-14-3-5-15(6-4-14)13(2)25/h3-7,9,19-22,24,26-28H,8,10-11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone?
1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone has a molecular weight of 430.52 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 59278969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).