(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane

C19H27N3O9 — CID 163537747

IUPAC(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane
SMILESCC(C)CCN=[N+]=[N-].COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C14H16O9.C5H11N3/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;1-5(2)3-4-7-8-6/h2,6,8,10,12-13,15-19H,3H2,1H3;5H,3-4H2,1-2H3/t6-,8-,10+,12+,13-;/m1./s1
InChIKeyDYLLYZYSPJBPGM-YOKSUNLASA-N
MW441.44 g/mol
LogP1.14
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane (PubChem CID 163537747) has the molecular formula C19H27N3O9 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane
PubChem CID163537747
Molecular FormulaC19H27N3O9
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane
SMILESCC(C)CCN=[N+]=[N-].COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C14H16O9.C5H11N3/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;1-5(2)3-4-7-8-6/h2,6,8,10,12-13,15-19H,3H2,1H3;5H,3-4H2,1-2H3/t6-,8-,10+,12+,13-;/m1./s1
InChIKeyDYLLYZYSPJBPGM-YOKSUNLASA-N
XLogP1.14
TPSA194.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane with MolForge

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Related Compounds

(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
(4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 16758047
(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
CID 92843974
[(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate
CID 101261669
(2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162852263
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-9-methoxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 122369860
(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 86300427
(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
CID 101160774
(2R,3S,4S)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(3-phenylpyrrolidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 90489206
(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
CID 96544873
(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
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 123132605

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane?
The IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane (CID 163537747) is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane is CC(C)CCN=[N+]=[N-].COc1c(O)cc2c(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-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane?
The InChIKey is DYLLYZYSPJBPGM-YOKSUNLASA-N. The full InChI is InChI=1S/C14H16O9.C5H11N3/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;1-5(2)3-4-7-8-6/h2,6,8,10,12-13,15-19H,3H2,1H3;5H,3-4H2,1-2H3/t6-,8-,10+,12+,13-;/m1./s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane?
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane has a molecular weight of 441.44 g/mol, XLogP of 1.14, 5 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-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane is sourced from PubChem (CID 163537747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).