(4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

C32H49NO16 — CID 118698085

About (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

(4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 118698085) has the molecular formula C32H49NO16 and a molecular weight of 703.73 g/mol. Its IUPAC name is (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
• PubChem CID: 118698085
• Molecular Formula: C32H49NO16
• Molecular Weight: 703.73 g/mol
• Exact Mass: 703.31
• IUPAC Name: (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
• SMILES: CC(C)O[C@@H]1OC(C(=O)OCc2ccc(O)cc2)[C@@H](OCCO[C@@H]2OC(C(=O)N(C)CC3OCCO3)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H49NO16/c1-16(2)46-26-22(36)23(37)31(48-27(26)29(39)33(5)14-20-41-10-11-42-20)44-13-12-43-25-21(35)24(38)32(47-17(3)4)49-28(25)30(40)45-15-18-6-8-19(34)9-7-18/h6-9,16-17,20-28,31-32,34-38H,10-15H2,1-5H3/t21-,22-,23+,24+,25+,26+,27?,28?,31-,32-/m1/s1
• InChIKey: TUBHEHOHOCDUTQ-MCCSZZDESA-N
• XLogP: -1.22
• TPSA: 221.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.73
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

The IUPAC name of (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (CID 118698085) is (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

What is the SMILES notation for (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

The canonical SMILES for (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is CC(C)O[C@@H]1OC(C(=O)OCc2ccc(O)cc2)[C@@H](OCCO[C@@H]2OC(C(=O)N(C)CC3OCCO3)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

The InChIKey is TUBHEHOHOCDUTQ-MCCSZZDESA-N. The full InChI is InChI=1S/C32H49NO16/c1-16(2)46-26-22(36)23(37)31(48-27(26)29(39)33(5)14-20-41-10-11-42-20)44-13-12-43-25-21(35)24(38)32(47-17(3)4)49-28(25)30(40)45-15-18-6-8-19(34)9-7-18/h6-9,16-17,20-28,31-32,34-38H,10-15H2,1-5H3/t21-,22-,23+,24+,25+,26+,27?,28?,31-,32-/m1/s1.

What are the key properties of (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

(4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 703.73 g/mol, XLogP of -1.22, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 118698085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).