(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

C19H20O4S2 — CID 134930179

IUPAC(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCC1O[C@@H]2[C@@H](COC2(O)C(Sc2ccccc2)Sc2ccccc2)O1
InChIInChI=1S/C19H20O4S2/c1-13-22-16-12-21-19(20,17(16)23-13)18(24-14-8-4-2-5-9-14)25-15-10-6-3-7-11-15/h2-11,13,16-18,20H,12H2,1H3/t13?,16-,17-,19?/m1/s1
InChIKeyXNUCSCNVZLESIQ-DONOWJBHSA-N
MW376.50 g/mol
LogP3.75
Rot. Bonds5

About (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (PubChem CID 134930179) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
PubChem CID134930179
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCC1O[C@@H]2[C@@H](COC2(O)C(Sc2ccccc2)Sc2ccccc2)O1
InChIInChI=1S/C19H20O4S2/c1-13-22-16-12-21-19(20,17(16)23-13)18(24-14-8-4-2-5-9-14)25-15-10-6-3-7-11-15/h2-11,13,16-18,20H,12H2,1H3/t13?,16-,17-,19?/m1/s1
InChIKeyXNUCSCNVZLESIQ-DONOWJBHSA-N
XLogP3.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (CID 134930179) is (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is CC1O[C@@H]2[C@@H](COC2(O)C(Sc2ccccc2)Sc2ccccc2)O1.
What is the InChIKey of (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The InChIKey is XNUCSCNVZLESIQ-DONOWJBHSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-13-22-16-12-21-19(20,17(16)23-13)18(24-14-8-4-2-5-9-14)25-15-10-6-3-7-11-15/h2-11,13,16-18,20H,12H2,1H3/t13?,16-,17-,19?/m1/s1.
What are the key properties of (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol has a molecular weight of 376.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 134930179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).