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

C21H30O6S — CID 102494037

IUPAC(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2[C@@H](OC(C)(C)O[C@@H]2[C@@H]2COC(C)(C)O2)[C@@H]1SCc1ccccc1
InChIInChI=1S/C21H30O6S/c1-20(2)23-11-14(25-20)15-16-17(27-21(3,4)26-15)18(19(22-5)24-16)28-12-13-9-7-6-8-10-13/h6-10,14-19H,11-12H2,1-5H3/t14-,15+,16-,17+,18-,19+/m0/s1
InChIKeyCIQUCWIOUHVLOP-UDFCFZJOSA-N
MW410.53 g/mol
LogP3.33
Rot. Bonds5

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

(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (PubChem CID 102494037) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
PubChem CID102494037
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2[C@@H](OC(C)(C)O[C@@H]2[C@@H]2COC(C)(C)O2)[C@@H]1SCc1ccccc1
InChIInChI=1S/C21H30O6S/c1-20(2)23-11-14(25-20)15-16-17(27-21(3,4)26-15)18(19(22-5)24-16)28-12-13-9-7-6-8-10-13/h6-10,14-19H,11-12H2,1-5H3/t14-,15+,16-,17+,18-,19+/m0/s1
InChIKeyCIQUCWIOUHVLOP-UDFCFZJOSA-N
XLogP3.33
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135062672
(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
p-tolyl 2,3-anhydro-5,6-O-isopropylidene-1-thio-beta-D-talofuranoside
CID 15946913
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 71560081
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101482082
1,2,4,6-Tetra-O-acetyl-3-O-[(benzylthio)carbonyl]-beta-d-galaktopyranose
CID 129629572
1,2,3,4-Tetra-O-acetyl-6-O-[(benzylthio)carbonyl]-alpha-d-galaktopyranose
CID 129629711
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(E)-2-phenylethenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132578734
(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
CID 134917376
(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134928136
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
CID 135021310

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The IUPAC name of (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (CID 102494037) is (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.
What is the SMILES notation for (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The canonical SMILES for (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is CO[C@@H]1O[C@@H]2[C@@H](OC(C)(C)O[C@@H]2[C@@H]2COC(C)(C)O2)[C@@H]1SCc1ccccc1.
What is the InChIKey of (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The InChIKey is CIQUCWIOUHVLOP-UDFCFZJOSA-N. The full InChI is InChI=1S/C21H30O6S/c1-20(2)23-11-14(25-20)15-16-17(27-21(3,4)26-15)18(19(22-5)24-16)28-12-13-9-7-6-8-10-13/h6-10,14-19H,11-12H2,1-5H3/t14-,15+,16-,17+,18-,19+/m0/s1.
What are the key properties of (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine has a molecular weight of 410.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is sourced from PubChem (CID 102494037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).