(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

C19H26O5S — CID 14730010

IUPAC(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2O[C@@H](Sc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C19H26O5S/c1-18(2)20-11-14(23-18)17-16-13(22-19(3,4)24-17)10-15(21-16)25-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13-,14+,15-,16+,17+/m0/s1
InChIKeyYHDIXYVQYPZKHG-DMRKSPOLSA-N
MW366.48 g/mol
LogP3.57
Rot. Bonds3

About (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (PubChem CID 14730010) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
PubChem CID14730010
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2O[C@@H](Sc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C19H26O5S/c1-18(2)20-11-14(23-18)17-16-13(22-19(3,4)24-17)10-15(21-16)25-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13-,14+,15-,16+,17+/m0/s1
InChIKeyYHDIXYVQYPZKHG-DMRKSPOLSA-N
XLogP3.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The IUPAC name of (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (CID 14730010) is (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.
What is the SMILES notation for (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The canonical SMILES for (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is CC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2O[C@@H](Sc3ccccc3)C[C@@H]2O1.
What is the InChIKey of (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The InChIKey is YHDIXYVQYPZKHG-DMRKSPOLSA-N. The full InChI is InChI=1S/C19H26O5S/c1-18(2)20-11-14(23-18)17-16-13(22-19(3,4)24-17)10-15(21-16)25-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine has a molecular weight of 366.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is sourced from PubChem (CID 14730010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).