2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol

C21H22F2O6S — CID 70285043

IUPAC2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol
SMILESCOc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCO)C2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C21H22F2O6S/c1-27-13-2-4-14(5-3-13)30(25,26)21-9-11-28-18(8-10-24)15(21)12-29-20-17(23)7-6-16(22)19(20)21/h2-7,15,18,24H,8-12H2,1H3/t15?,18-,21-/m0/s1
InChIKeyBAUWVPPVHSAXHX-BXOUEOBVSA-N
MW440.46 g/mol
LogP2.82
Rot. Bonds5

About 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol

2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol (PubChem CID 70285043) has the molecular formula C21H22F2O6S and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol.

Molecular Properties

Compound Name2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol
PubChem CID70285043
Molecular FormulaC21H22F2O6S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC Name2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol
SMILESCOc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCO)C2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C21H22F2O6S/c1-27-13-2-4-14(5-3-13)30(25,26)21-9-11-28-18(8-10-24)15(21)12-29-20-17(23)7-6-16(22)19(20)21/h2-7,15,18,24H,8-12H2,1H3/t15?,18-,21-/m0/s1
InChIKeyBAUWVPPVHSAXHX-BXOUEOBVSA-N
XLogP2.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?
The IUPAC name of 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol (CID 70285043) is 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol.
What is the SMILES notation for 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?
The canonical SMILES for 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol is COc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCO)C2COc2c(F)ccc(F)c23)cc1.
What is the InChIKey of 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?
The InChIKey is BAUWVPPVHSAXHX-BXOUEOBVSA-N. The full InChI is InChI=1S/C21H22F2O6S/c1-27-13-2-4-14(5-3-13)30(25,26)21-9-11-28-18(8-10-24)15(21)12-29-20-17(23)7-6-16(22)19(20)21/h2-7,15,18,24H,8-12H2,1H3/t15?,18-,21-/m0/s1.
What are the key properties of 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol?
2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol has a molecular weight of 440.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,10bS)-7,10-difluoro-10b-(4-methoxyphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethanol is sourced from PubChem (CID 70285043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).