(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide

C30H37N3O8S — CID 158673245

IUPAC(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide
SMILESCC1OCC2O[C@@H](O[C@@H]3C(C)O[C@@H](Sc4ccccc4)C(C)[C@@H]3OCc3ccccc3)C(N=[N+]=[N-])[C@@H](C)[C@@H]2O1.O=C=O
InChIInChI=1S/C29H37N3O6S.CO2/c1-17-24(31-32-30)28(37-23-16-33-20(4)36-25(17)23)38-27-19(3)35-29(39-22-13-9-6-10-14-22)18(2)26(27)34-15-21-11-7-5-8-12-21;2-1-3/h5-14,17-20,23-29H,15-16H2,1-4H3;/t17-,18?,19?,20?,23?,24?,25+,26+,27-,28+,29+;/m1./s1
InChIKeyIEEZAELRVXXTQO-KPBAGPBISA-N
MW599.71 g/mol
LogP5.35
Rot. Bonds8

About (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide

(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide (PubChem CID 158673245) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide.

Molecular Properties

Compound Name(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide
PubChem CID158673245
Molecular FormulaC30H37N3O8S
Molecular Weight599.71 g/mol
Exact Mass599.23
IUPAC Name(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide
SMILESCC1OCC2O[C@@H](O[C@@H]3C(C)O[C@@H](Sc4ccccc4)C(C)[C@@H]3OCc3ccccc3)C(N=[N+]=[N-])[C@@H](C)[C@@H]2O1.O=C=O
InChIInChI=1S/C29H37N3O6S.CO2/c1-17-24(31-32-30)28(37-23-16-33-20(4)36-25(17)23)38-27-19(3)35-29(39-22-13-9-6-10-14-22)18(2)26(27)34-15-21-11-7-5-8-12-21;2-1-3/h5-14,17-20,23-29H,15-16H2,1-4H3;/t17-,18?,19?,20?,23?,24?,25+,26+,27-,28+,29+;/m1./s1
InChIKeyIEEZAELRVXXTQO-KPBAGPBISA-N
XLogP5.35
TPSA138.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide with MolForge

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Related Compounds

(6S,8aR)-6-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 138966340
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(4aR,6S,7R,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137527047
(4aR,6S,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137531148
(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166506801
(4aR,6S,8R)-7-azido-6-(2,4-dimethylphenyl)sulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167266536
(4aR,6S,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 168793342
(4aR,6S,7R,8R,8aR)-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 169955596
(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10672222
[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10909120
(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11170513
(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11383569

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide?
The IUPAC name of (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide (CID 158673245) is (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide.
What is the SMILES notation for (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide?
The canonical SMILES for (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide is CC1OCC2O[C@@H](O[C@@H]3C(C)O[C@@H](Sc4ccccc4)C(C)[C@@H]3OCc3ccccc3)C(N=[N+]=[N-])[C@@H](C)[C@@H]2O1.O=C=O.
What is the InChIKey of (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide?
The InChIKey is IEEZAELRVXXTQO-KPBAGPBISA-N. The full InChI is InChI=1S/C29H37N3O6S.CO2/c1-17-24(31-32-30)28(37-23-16-33-20(4)36-25(17)23)38-27-19(3)35-29(39-22-13-9-6-10-14-22)18(2)26(27)34-15-21-11-7-5-8-12-21;2-1-3/h5-14,17-20,23-29H,15-16H2,1-4H3;/t17-,18?,19?,20?,23?,24?,25+,26+,27-,28+,29+;/m1./s1.
What are the key properties of (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide?
(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide has a molecular weight of 599.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide is sourced from PubChem (CID 158673245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).