(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C25H35NO9 — CID 98140291

IUPAC(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C25H35NO9/c1-24(2)5-11-6-25(3,9-24)10-26(11)7-12-14-15(18(30)21(33-4)16(12)28)20-22(35-23(14)32)19(31)17(29)13(8-27)34-20/h11,13,17,19-20,22,27-31H,5-10H2,1-4H3/t11-,13+,17+,19-,20-,22+,25+/m0/s1
InChIKeyWJUHXOKEYUJCMF-GCZKFXIUSA-N
MW493.55 g/mol
LogP1.20
Rot. Bonds4

About (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 98140291) has the molecular formula C25H35NO9 and a molecular weight of 493.55 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID98140291
Molecular FormulaC25H35NO9
Molecular Weight493.55 g/mol
Exact Mass493.23
IUPAC Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C25H35NO9/c1-24(2)5-11-6-25(3,9-24)10-26(11)7-12-14-15(18(30)21(33-4)16(12)28)20-22(35-23(14)32)19(31)17(29)13(8-27)34-20/h11,13,17,19-20,22,27-31H,5-10H2,1-4H3/t11-,13+,17+,19-,20-,22+,25+/m0/s1
InChIKeyWJUHXOKEYUJCMF-GCZKFXIUSA-N
XLogP1.20
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one with MolForge

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Related Compounds

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(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
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(2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 90489205
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 71754324
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
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CID 155486363
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(2R,3R,4R,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
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(2S,3S,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162913795
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-3-yl]acetate
CID 98140386

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 98140291) is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is WJUHXOKEYUJCMF-GCZKFXIUSA-N. The full InChI is InChI=1S/C25H35NO9/c1-24(2)5-11-6-25(3,9-24)10-26(11)7-12-14-15(18(30)21(33-4)16(12)28)20-22(35-23(14)32)19(31)17(29)13(8-27)34-20/h11,13,17,19-20,22,27-31H,5-10H2,1-4H3/t11-,13+,17+,19-,20-,22+,25+/m0/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 493.55 g/mol, XLogP of 1.20, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 98140291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).