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

C24H30O6S — CID 102494036

IUPAC(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-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]1Sc1ccc2ccccc2c1
InChIInChI=1S/C24H30O6S/c1-23(2)26-13-17(28-23)18-19-20(30-24(3,4)29-18)21(22(25-5)27-19)31-16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17-22H,13H2,1-5H3/t17-,18+,19-,20+,21-,22+/m0/s1
InChIKeyDULVCBMMQYQSEI-VTJKKSGASA-N
MW446.57 g/mol
LogP4.34
Rot. Bonds4

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

(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (PubChem CID 102494036) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
PubChem CID102494036
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC Name(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-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]1Sc1ccc2ccccc2c1
InChIInChI=1S/C24H30O6S/c1-23(2)26-13-17(28-23)18-19-20(30-24(3,4)29-18)21(22(25-5)27-19)31-16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17-22H,13H2,1-5H3/t17-,18+,19-,20+,21-,22+/m0/s1
InChIKeyDULVCBMMQYQSEI-VTJKKSGASA-N
XLogP4.34
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3,4,5-Triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl)methyl acetate
CID 345993
8-(Naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane
CID 102202187
beta-Thionaphthol maltoside heptaacetate
CID 314403
Thio-beta-naphthol cellobioside
CID 314405
Thio-beta-naphthol triacetyl-beta-d-xylofuranoside
CID 538613
beta-Thionaphthol-beta-d-glucoside tetraacetate
CID 91691924
beta-Thionaphthol tetraacetyl-alpha-d-galactoside
CID 91742941
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 145128973
(4S)-4-[[(2R,3R,4S,5S)-3-methoxy-4-(naphthalen-2-ylsulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 164156835
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72701281
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 72701409
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72701532

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The IUPAC name of (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (CID 102494036) is (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.
What is the SMILES notation for (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The canonical SMILES for (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-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]1Sc1ccc2ccccc2c1.
What is the InChIKey of (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The InChIKey is DULVCBMMQYQSEI-VTJKKSGASA-N. The full InChI is InChI=1S/C24H30O6S/c1-23(2)26-13-17(28-23)18-19-20(30-24(3,4)29-18)21(22(25-5)27-19)31-16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17-22H,13H2,1-5H3/t17-,18+,19-,20+,21-,22+/m0/s1.
What are the key properties of (4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine has a molecular weight of 446.57 g/mol, XLogP of 4.34, 4 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)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is sourced from PubChem (CID 102494036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).