(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C18H22O6S — CID 10883067

IUPAC(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESC=CC1=C(S(=O)(=O)c2ccccc2)[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@H]1O
InChIInChI=1S/C18H22O6S/c1-5-12-13(19)14-15(24-18(2,3)23-14)16(22-4)17(12)25(20,21)11-9-7-6-8-10-11/h5-10,13-16,19H,1H2,2-4H3/t13-,14-,15-,16+/m0/s1
InChIKeyMFNNPQYYNNTADD-YHUYYLMFSA-N
MW366.44 g/mol
LogP1.81
Rot. Bonds4

About (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 10883067) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID10883067
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESC=CC1=C(S(=O)(=O)c2ccccc2)[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@H]1O
InChIInChI=1S/C18H22O6S/c1-5-12-13(19)14-15(24-18(2,3)23-14)16(22-4)17(12)25(20,21)11-9-7-6-8-10-11/h5-10,13-16,19H,1H2,2-4H3/t13-,14-,15-,16+/m0/s1
InChIKeyMFNNPQYYNNTADD-YHUYYLMFSA-N
XLogP1.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol
CID 154792964
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine
CID 15417934
(Z)-2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(benzenesulfonyl)-2-hydroxyethenediazonium
CID 124629434
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
CID 22086373
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
benzenesulfonylbenzene;ethane;methanol
CID 123145310

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 10883067) is (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is C=CC1=C(S(=O)(=O)c2ccccc2)[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@H]1O.
What is the InChIKey of (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is MFNNPQYYNNTADD-YHUYYLMFSA-N. The full InChI is InChI=1S/C18H22O6S/c1-5-12-13(19)14-15(24-18(2,3)23-14)16(22-4)17(12)25(20,21)11-9-7-6-8-10-11/h5-10,13-16,19H,1H2,2-4H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 366.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10883067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).