O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate

C21H22O5S — CID 22802290

IUPACO-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C[C@H]1OC(=S)c1ccccc1
InChIInChI=1S/C21H22O5S/c1-22-20-17(26-21(27)15-10-6-3-7-11-15)12-16-18(25-20)13-23-19(24-16)14-8-4-2-5-9-14/h2-11,16-20H,12-13H2,1H3/t16-,17+,18+,19?,20-/m0/s1
InChIKeyAOBKUSVZIGXFKO-APYTWINISA-N
MW386.47 g/mol
LogP3.62
Rot. Bonds4

About O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate

O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate (PubChem CID 22802290) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate.

Molecular Properties

Compound NameO-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate
PubChem CID22802290
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC NameO-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C[C@H]1OC(=S)c1ccccc1
InChIInChI=1S/C21H22O5S/c1-22-20-17(26-21(27)15-10-6-3-7-11-15)12-16-18(25-20)13-23-19(24-16)14-8-4-2-5-9-14/h2-11,16-20H,12-13H2,1H3/t16-,17+,18+,19?,20-/m0/s1
InChIKeyAOBKUSVZIGXFKO-APYTWINISA-N
XLogP3.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
O-[[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]] carbamothioate
CID 131876891
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 122228524
(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
4-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]morpholine
CID 12012077
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862

Frequently Asked Questions

What is the IUPAC name of O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate?
The IUPAC name of O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate (CID 22802290) is O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate.
What is the SMILES notation for O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate?
The canonical SMILES for O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C[C@H]1OC(=S)c1ccccc1.
What is the InChIKey of O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate?
The InChIKey is AOBKUSVZIGXFKO-APYTWINISA-N. The full InChI is InChI=1S/C21H22O5S/c1-22-20-17(26-21(27)15-10-6-3-7-11-15)12-16-18(25-20)13-23-19(24-16)14-8-4-2-5-9-14/h2-11,16-20H,12-13H2,1H3/t16-,17+,18+,19?,20-/m0/s1.
What are the key properties of O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate?
O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate has a molecular weight of 386.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate is sourced from PubChem (CID 22802290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).