(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole

C29H30O3S2 — CID 102408093

IUPAC(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
SMILESCSC1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)S1
InChIInChI=1S/C29H30O3S2/c1-28(2)31-24-19-26(33-3)34-25(27(24)32-28)20-30-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24-25,27H,20H2,1-3H3/t24-,25-,27-/m0/s1
InChIKeyHHZQFXRZJIGVRP-KLJDGLGGSA-N
MW490.69 g/mol
LogP6.84
Rot. Bonds7

About (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole

(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole (PubChem CID 102408093) has the molecular formula C29H30O3S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
PubChem CID102408093
Molecular FormulaC29H30O3S2
Molecular Weight490.69 g/mol
Exact Mass490.16
IUPAC Name(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
SMILESCSC1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)S1
InChIInChI=1S/C29H30O3S2/c1-28(2)31-24-19-26(33-3)34-25(27(24)32-28)20-30-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24-25,27H,20H2,1-3H3/t24-,25-,27-/m0/s1
InChIKeyHHZQFXRZJIGVRP-KLJDGLGGSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole (CID 102408093) is (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole is CSC1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)S1.
What is the InChIKey of (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
The InChIKey is HHZQFXRZJIGVRP-KLJDGLGGSA-N. The full InChI is InChI=1S/C29H30O3S2/c1-28(2)31-24-19-26(33-3)34-25(27(24)32-28)20-30-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24-25,27H,20H2,1-3H3/t24-,25-,27-/m0/s1.
What are the key properties of (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole?
(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole has a molecular weight of 490.69 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole is sourced from PubChem (CID 102408093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).