1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane

C21H30O10S3 — CID 158803639

About 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane

1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane (PubChem CID 158803639) has the molecular formula C21H30O10S3 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
• PubChem CID: 158803639
• Molecular Formula: C21H30O10S3
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.10
• IUPAC Name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
• SMILES: O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1O.S.S.S
• InChI: InChI=1S/C21H24O10.3H2S/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;3*1H2/t16-,18?,19+,20-,21-;;;/m1.../s1
• InChIKey: ITULKJVMZYDDPA-OOBWYZMJSA-N
• XLogP: 0.14
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane?

The IUPAC name of 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane (CID 158803639) is 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane.

What is the SMILES notation for 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane?

The canonical SMILES for 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane is O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1O.S.S.S.

What is the InChIKey of 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane?

The InChIKey is ITULKJVMZYDDPA-OOBWYZMJSA-N. The full InChI is InChI=1S/C21H24O10.3H2S/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;3*1H2/t16-,18?,19+,20-,21-;;;/m1.../s1.

What are the key properties of 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane?

1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane has a molecular weight of 538.66 g/mol, XLogP of 0.14, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane is sourced from PubChem (CID 158803639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).