(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol

C26H30ClF2NO7S2 — CID 66563135

IUPAC(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CC[C@H](O)C1
InChIInChI=1S/C26H30ClF2NO7S2/c27-17-1-3-19(4-2-17)39(34,35)26-9-12-36-23(8-13-38(32,33)14-11-30-10-7-18(31)15-30)20(26)16-37-25-22(29)6-5-21(28)24(25)26/h1-6,18,20,23,31H,7-16H2/t18-,20-,23-,26-/m0/s1
InChIKeyDPGNXNFNLMLMSW-BYHUZDBLSA-N
MW606.11 g/mol
LogP2.96
Rot. Bonds8

About (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol

(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol (PubChem CID 66563135) has the molecular formula C26H30ClF2NO7S2 and a molecular weight of 606.11 g/mol. Its IUPAC name is (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol
PubChem CID66563135
Molecular FormulaC26H30ClF2NO7S2
Molecular Weight606.11 g/mol
Exact Mass605.11
IUPAC Name(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CC[C@H](O)C1
InChIInChI=1S/C26H30ClF2NO7S2/c27-17-1-3-19(4-2-17)39(34,35)26-9-12-36-23(8-13-38(32,33)14-11-30-10-7-18(31)15-30)20(26)16-37-25-22(29)6-5-21(28)24(25)26/h1-6,18,20,23,31H,7-16H2/t18-,20-,23-,26-/m0/s1
InChIKeyDPGNXNFNLMLMSW-BYHUZDBLSA-N
XLogP2.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.11
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol (CID 66563135) is (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol is O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol?
The InChIKey is DPGNXNFNLMLMSW-BYHUZDBLSA-N. The full InChI is InChI=1S/C26H30ClF2NO7S2/c27-17-1-3-19(4-2-17)39(34,35)26-9-12-36-23(8-13-38(32,33)14-11-30-10-7-18(31)15-30)20(26)16-37-25-22(29)6-5-21(28)24(25)26/h1-6,18,20,23,31H,7-16H2/t18-,20-,23-,26-/m0/s1.
What are the key properties of (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol?
(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol has a molecular weight of 606.11 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 66563135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).