[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate

C40H46O13S — CID 134833909

IUPAC[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC(CS[C@@H]2OC3COC(c4ccccc4)O[C@H]3C(OCc3ccccc3)C2OCc2ccccc2)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C40H46O13S/c1-24(41)48-33-31(51-39(44-4)36(50-26(3)43)35(33)49-25(2)42)23-54-40-37(46-21-28-16-10-6-11-17-28)34(45-20-27-14-8-5-9-15-27)32-30(52-40)22-47-38(53-32)29-18-12-7-13-19-29/h5-19,30-40H,20-23H2,1-4H3/t30?,31?,32-,33-,34?,35?,36?,37?,38?,39+,40+/m1/s1
InChIKeyXJDTYTBXECGEHD-WQFXMWTFSA-N
MW766.86 g/mol
LogP4.90
Rot. Bonds14

About [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 134833909) has the molecular formula C40H46O13S and a molecular weight of 766.86 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate
PubChem CID134833909
Molecular FormulaC40H46O13S
Molecular Weight766.86 g/mol
Exact Mass766.27
IUPAC Name[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC(CS[C@@H]2OC3COC(c4ccccc4)O[C@H]3C(OCc3ccccc3)C2OCc2ccccc2)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C40H46O13S/c1-24(41)48-33-31(51-39(44-4)36(50-26(3)43)35(33)49-25(2)42)23-54-40-37(46-21-28-16-10-6-11-17-28)34(45-20-27-14-8-5-9-15-27)32-30(52-40)22-47-38(53-32)29-18-12-7-13-19-29/h5-19,30-40H,20-23H2,1-4H3/t30?,31?,32-,33-,34?,35?,36?,37?,38?,39+,40+/m1/s1
InChIKeyXJDTYTBXECGEHD-WQFXMWTFSA-N
XLogP4.90
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate (CID 134833909) is [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate is CO[C@H]1OC(CS[C@@H]2OC3COC(c4ccccc4)O[C@H]3C(OCc3ccccc3)C2OCc2ccccc2)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate?
The InChIKey is XJDTYTBXECGEHD-WQFXMWTFSA-N. The full InChI is InChI=1S/C40H46O13S/c1-24(41)48-33-31(51-39(44-4)36(50-26(3)43)35(33)49-25(2)42)23-54-40-37(46-21-28-16-10-6-11-17-28)34(45-20-27-14-8-5-9-15-27)32-30(52-40)22-47-38(53-32)29-18-12-7-13-19-29/h5-19,30-40H,20-23H2,1-4H3/t30?,31?,32-,33-,34?,35?,36?,37?,38?,39+,40+/m1/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate?
[(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 766.86 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-2-[[(6S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 134833909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).