(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C19H26O4S — CID 126639595

IUPAC(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(C)(C)OCC1C(Sc2ccccc2)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H26O4S/c1-18(2,3)21-11-13-15-16(23-19(4,5)22-15)14(20)17(13)24-12-9-7-6-8-10-12/h6-10,13,15-17H,11H2,1-5H3/t13?,15-,16+,17?/m0/s1
InChIKeyNCJHDRAHMYNBSZ-CBUUIXETSA-N
MW350.48 g/mol
LogP3.68
Rot. Bonds4

About (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 126639595) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID126639595
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC(C)(C)OCC1C(Sc2ccccc2)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H26O4S/c1-18(2,3)21-11-13-15-16(23-19(4,5)22-15)14(20)17(13)24-12-9-7-6-8-10-12/h6-10,13,15-17H,11H2,1-5H3/t13?,15-,16+,17?/m0/s1
InChIKeyNCJHDRAHMYNBSZ-CBUUIXETSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 126639595) is (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC(C)(C)OCC1C(Sc2ccccc2)C(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is NCJHDRAHMYNBSZ-CBUUIXETSA-N. The full InChI is InChI=1S/C19H26O4S/c1-18(2,3)21-11-13-15-16(23-19(4,5)22-15)14(20)17(13)24-12-9-7-6-8-10-12/h6-10,13,15-17H,11H2,1-5H3/t13?,15-,16+,17?/m0/s1.
What are the key properties of (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 350.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 126639595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).