(3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran

C14H16O4S — CID 14913024

IUPAC(3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
SMILESCC1=C(S(=O)(=O)c2ccccc2)C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C14H16O4S/c1-10-13(9-11-7-8-17-14(11)18-10)19(15,16)12-5-3-2-4-6-12/h2-6,11,14H,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyQDLNMTMHSYIMTD-SMDDNHRTSA-N
MW280.34 g/mol
LogP2.47
Rot. Bonds2

About (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran

(3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran (PubChem CID 14913024) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran.

Molecular Properties

Compound Name(3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
PubChem CID14913024
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
SMILESCC1=C(S(=O)(=O)c2ccccc2)C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C14H16O4S/c1-10-13(9-11-7-8-17-14(11)18-10)19(15,16)12-5-3-2-4-6-12/h2-6,11,14H,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyQDLNMTMHSYIMTD-SMDDNHRTSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran?
The IUPAC name of (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran (CID 14913024) is (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran.
What is the SMILES notation for (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran?
The canonical SMILES for (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran is CC1=C(S(=O)(=O)c2ccccc2)C[C@@H]2CCO[C@@H]2O1.
What is the InChIKey of (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran?
The InChIKey is QDLNMTMHSYIMTD-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H16O4S/c1-10-13(9-11-7-8-17-14(11)18-10)19(15,16)12-5-3-2-4-6-12/h2-6,11,14H,7-9H2,1H3/t11-,14+/m0/s1.
What are the key properties of (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran?
(3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran has a molecular weight of 280.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran is sourced from PubChem (CID 14913024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).