methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate

C30H24Cl3F2N3O6S — CID 175167784

IUPACmethyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(c1ccc(Cl)c(Cl)c1)n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
InChIInChI=1S/C30H24Cl3F2N3O6S/c1-40-24(39)14-41-27-29(45)43-23-13-42-28(15-5-3-2-4-6-15)44-26(23)30(27,17-7-8-18(31)19(32)11-17)38-12-22(36-37-38)16-9-20(34)25(33)21(35)10-16/h2-12,23,26-29,45H,13-14H2,1H3/t23-,26+,27+,28?,29-,30?/m1/s1
InChIKeyBGBQYZACLXSABM-OVKBEYGJSA-N
MW698.96 g/mol
LogP6.25
Rot. Bonds7

About methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate

methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate (PubChem CID 175167784) has the molecular formula C30H24Cl3F2N3O6S and a molecular weight of 698.96 g/mol. Its IUPAC name is methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate
PubChem CID175167784
Molecular FormulaC30H24Cl3F2N3O6S
Molecular Weight698.96 g/mol
Exact Mass697.04
IUPAC Namemethyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(c1ccc(Cl)c(Cl)c1)n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
InChIInChI=1S/C30H24Cl3F2N3O6S/c1-40-24(39)14-41-27-29(45)43-23-13-42-28(15-5-3-2-4-6-15)44-26(23)30(27,17-7-8-18(31)19(32)11-17)38-12-22(36-37-38)16-9-20(34)25(33)21(35)10-16/h2-12,23,26-29,45H,13-14H2,1H3/t23-,26+,27+,28?,29-,30?/m1/s1
InChIKeyBGBQYZACLXSABM-OVKBEYGJSA-N
XLogP6.25
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.96
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate (CID 175167784) is methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate is COC(=O)CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(c1ccc(Cl)c(Cl)c1)n1cc(-c2cc(F)c(Cl)c(F)c2)nn1.
What is the InChIKey of methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate?
The InChIKey is BGBQYZACLXSABM-OVKBEYGJSA-N. The full InChI is InChI=1S/C30H24Cl3F2N3O6S/c1-40-24(39)14-41-27-29(45)43-23-13-42-28(15-5-3-2-4-6-15)44-26(23)30(27,17-7-8-18(31)19(32)11-17)38-12-22(36-37-38)16-9-20(34)25(33)21(35)10-16/h2-12,23,26-29,45H,13-14H2,1H3/t23-,26+,27+,28?,29-,30?/m1/s1.
What are the key properties of methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate?
methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate has a molecular weight of 698.96 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate is sourced from PubChem (CID 175167784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).