(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one

C18H22O5S — CID 101078024

IUPAC(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
SMILESCO[C@H]1C=CCC2OC(C)(C)CC(=O)[C@]21S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O5S/c1-17(2)12-14(19)18(15(22-3)10-7-11-16(18)23-17)24(20,21)13-8-5-4-6-9-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16?,18+/m0/s1
InChIKeyBMAQMQZHRHUYSW-NANQTSIFSA-N
MW350.44 g/mol
LogP2.31
Rot. Bonds3

About (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one

(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one (PubChem CID 101078024) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
PubChem CID101078024
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
SMILESCO[C@H]1C=CCC2OC(C)(C)CC(=O)[C@]21S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O5S/c1-17(2)12-14(19)18(15(22-3)10-7-11-16(18)23-17)24(20,21)13-8-5-4-6-9-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16?,18+/m0/s1
InChIKeyBMAQMQZHRHUYSW-NANQTSIFSA-N
XLogP2.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The IUPAC name of (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one (CID 101078024) is (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one.
What is the SMILES notation for (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The canonical SMILES for (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one is CO[C@H]1C=CCC2OC(C)(C)CC(=O)[C@]21S(=O)(=O)c1ccccc1.
What is the InChIKey of (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The InChIKey is BMAQMQZHRHUYSW-NANQTSIFSA-N. The full InChI is InChI=1S/C18H22O5S/c1-17(2)12-14(19)18(15(22-3)10-7-11-16(18)23-17)24(20,21)13-8-5-4-6-9-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16?,18+/m0/s1.
What are the key properties of (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
(4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one has a molecular weight of 350.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one is sourced from PubChem (CID 101078024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).