(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene

C21H22O4S — CID 15488482

IUPAC(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene
SMILESCC1=C(S(=O)(=O)c2ccccc2)[C@@H]2c3ccccc3OC[C@@H]2C(C)(C)O1
InChIInChI=1S/C21H22O4S/c1-14-20(26(22,23)15-9-5-4-6-10-15)19-16-11-7-8-12-18(16)24-13-17(19)21(2,3)25-14/h4-12,17,19H,13H2,1-3H3/t17-,19+/m0/s1
InChIKeyWSEGQVSPHBEDSO-PKOBYXMFSA-N
MW370.47 g/mol
LogP4.29
Rot. Bonds2

About (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene

(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene (PubChem CID 15488482) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene.

Molecular Properties

Compound Name(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene
PubChem CID15488482
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene
SMILESCC1=C(S(=O)(=O)c2ccccc2)[C@@H]2c3ccccc3OC[C@@H]2C(C)(C)O1
InChIInChI=1S/C21H22O4S/c1-14-20(26(22,23)15-9-5-4-6-10-15)19-16-11-7-8-12-18(16)24-13-17(19)21(2,3)25-14/h4-12,17,19H,13H2,1-3H3/t17-,19+/m0/s1
InChIKeyWSEGQVSPHBEDSO-PKOBYXMFSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide
CID 10808645
(1R,10S)-4,6,9,9-tetramethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraen-3-one
CID 10519337
(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
CID 138982450
1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone
CID 85233289
3-(dimethylsulfamoylamino)-2,3-dihydro-1-benzofuran
CID 110751655
(4aR,10bS)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944682
(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944683
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
N-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701175
(2,3,3-trimethylcyclopropen-1-yl)sulfonylbenzene
CID 15082335
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
N-(2,3-dihydro-1-benzofuran-3-yl)propane-2-sulfonamide
CID 62066112

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene?
The IUPAC name of (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene (CID 15488482) is (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene.
What is the SMILES notation for (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene?
The canonical SMILES for (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene is CC1=C(S(=O)(=O)c2ccccc2)[C@@H]2c3ccccc3OC[C@@H]2C(C)(C)O1.
What is the InChIKey of (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene?
The InChIKey is WSEGQVSPHBEDSO-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H22O4S/c1-14-20(26(22,23)15-9-5-4-6-10-15)19-16-11-7-8-12-18(16)24-13-17(19)21(2,3)25-14/h4-12,17,19H,13H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene?
(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene has a molecular weight of 370.47 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene is sourced from PubChem (CID 15488482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).