[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate

C29H30N2O9S — CID 139231444

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccc(C)cc3)c3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H30N2O9S/c1-15-10-12-20(13-11-15)24-21-8-6-7-9-22(21)28(31-30-24)41-29-27(39-19(5)35)26(38-18(4)34)25(37-17(3)33)23(40-29)14-36-16(2)32/h6-13,23,25-27,29H,14H2,1-5H3/t23-,25-,26+,27-,29+/m1/s1
InChIKeySYNMRVPXWRNYCC-LILOYGOGSA-N
MW582.63 g/mol
LogP3.78
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 139231444) has the molecular formula C29H30N2O9S and a molecular weight of 582.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID139231444
Molecular FormulaC29H30N2O9S
Molecular Weight582.63 g/mol
Exact Mass582.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccc(C)cc3)c3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H30N2O9S/c1-15-10-12-20(13-11-15)24-21-8-6-7-9-22(21)28(31-30-24)41-29-27(39-19(5)35)26(38-18(4)34)25(37-17(3)33)23(40-29)14-36-16(2)32/h6-13,23,25-27,29H,14H2,1-5H3/t23-,25-,26+,27-,29+/m1/s1
InChIKeySYNMRVPXWRNYCC-LILOYGOGSA-N
XLogP3.78
TPSA140.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 10792572
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate
CID 51350219
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 10772059
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate (CID 139231444) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccc(C)cc3)c3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is SYNMRVPXWRNYCC-LILOYGOGSA-N. The full InChI is InChI=1S/C29H30N2O9S/c1-15-10-12-20(13-11-15)24-21-8-6-7-9-22(21)28(31-30-24)41-29-27(39-19(5)35)26(38-18(4)34)25(37-17(3)33)23(40-29)14-36-16(2)32/h6-13,23,25-27,29H,14H2,1-5H3/t23-,25-,26+,27-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 582.63 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 139231444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).