O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate

C18H24O5S2 — CID 10810085

IUPACO-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@@H]1C(OCc2ccccc2)O[C@@H](C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O5S2/c1-11-13-14(23-18(2,3)22-13)15(21-17(24)25-4)16(20-11)19-10-12-8-6-5-7-9-12/h5-9,11,13-16H,10H2,1-4H3/t11-,13+,14+,15-,16?/m0/s1
InChIKeyXUAMNEPHELSBGK-WMAUOLHGSA-N
MW384.52 g/mol
LogP3.50
Rot. Bonds4

About O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate

O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate (PubChem CID 10810085) has the molecular formula C18H24O5S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
PubChem CID10810085
Molecular FormulaC18H24O5S2
Molecular Weight384.52 g/mol
Exact Mass384.11
IUPAC NameO-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@@H]1C(OCc2ccccc2)O[C@@H](C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O5S2/c1-11-13-14(23-18(2,3)22-13)15(21-17(24)25-4)16(20-11)19-10-12-8-6-5-7-9-12/h5-9,11,13-16H,10H2,1-4H3/t11-,13+,14+,15-,16?/m0/s1
InChIKeyXUAMNEPHELSBGK-WMAUOLHGSA-N
XLogP3.50
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
CID 11406076
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028

Frequently Asked Questions

What is the IUPAC name of O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate (CID 10810085) is O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate is CSC(=S)O[C@@H]1C(OCc2ccccc2)O[C@@H](C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
The InChIKey is XUAMNEPHELSBGK-WMAUOLHGSA-N. The full InChI is InChI=1S/C18H24O5S2/c1-11-13-14(23-18(2,3)22-13)15(21-17(24)25-4)16(20-11)19-10-12-8-6-5-7-9-12/h5-9,11,13-16H,10H2,1-4H3/t11-,13+,14+,15-,16?/m0/s1.
What are the key properties of O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate has a molecular weight of 384.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 10810085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).