(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol

C14H19NO5S — CID 11056089

IUPAC(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol
SMILESCC1(C)OC[C@H]2[C@H](CC(O)N2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H19NO5S/c1-14(2)19-9-11-12(20-14)8-13(16)15(11)21(17,18)10-6-4-3-5-7-10/h3-7,11-13,16H,8-9H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyBFMJPNFNQQNAAI-VYAYZGMFSA-N
MW313.38 g/mol
LogP0.92
Rot. Bonds2

About (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol

(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol (PubChem CID 11056089) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol.

Molecular Properties

Compound Name(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol
PubChem CID11056089
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol
SMILESCC1(C)OC[C@H]2[C@H](CC(O)N2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H19NO5S/c1-14(2)19-9-11-12(20-14)8-13(16)15(11)21(17,18)10-6-4-3-5-7-10/h3-7,11-13,16H,8-9H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyBFMJPNFNQQNAAI-VYAYZGMFSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol?
The IUPAC name of (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol (CID 11056089) is (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol.
What is the SMILES notation for (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol?
The canonical SMILES for (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol is CC1(C)OC[C@H]2[C@H](CC(O)N2S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol?
The InChIKey is BFMJPNFNQQNAAI-VYAYZGMFSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2)19-9-11-12(20-14)8-13(16)15(11)21(17,18)10-6-4-3-5-7-10/h3-7,11-13,16H,8-9H2,1-2H3/t11-,12-,13?/m0/s1.
What are the key properties of (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol?
(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol has a molecular weight of 313.38 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol is sourced from PubChem (CID 11056089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).