(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H30N2O6 — CID 101008950

IUPAC(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C[C@@H]2c3cccc4c3c(cn4CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@H]2N(C)C1
InChIInChI=1S/C23H30N2O6/c1-12-6-15-14-4-3-5-16-19(14)13(7-17(15)24(2)8-12)9-25(16)11-30-23-22(29)21(28)20(27)18(10-26)31-23/h3-6,9,15,17-18,20-23,26-29H,7-8,10-11H2,1-2H3/t15-,17-,18-,20+,21+,22-,23-/m1/s1
InChIKeyWCHSCMMBEKQUBQ-INZPHNOTSA-N
MW430.50 g/mol
LogP0.32
Rot. Bonds4

About (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101008950) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101008950
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C[C@@H]2c3cccc4c3c(cn4CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@H]2N(C)C1
InChIInChI=1S/C23H30N2O6/c1-12-6-15-14-4-3-5-16-19(14)13(7-17(15)24(2)8-12)9-25(16)11-30-23-22(29)21(28)20(27)18(10-26)31-23/h3-6,9,15,17-18,20-23,26-29H,7-8,10-11H2,1-2H3/t15-,17-,18-,20+,21+,22-,23-/m1/s1
InChIKeyWCHSCMMBEKQUBQ-INZPHNOTSA-N
XLogP0.32
TPSA107.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10570130
(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10645557
[(6aR,10aR)-7-methyl-4-propan-2-yl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 10548564
(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 101422885
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol
CID 10574044

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101008950) is (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C[C@@H]2c3cccc4c3c(cn4CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@H]2N(C)C1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WCHSCMMBEKQUBQ-INZPHNOTSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-12-6-15-14-4-3-5-16-19(14)13(7-17(15)24(2)8-12)9-25(16)11-30-23-22(29)21(28)20(27)18(10-26)31-23/h3-6,9,15,17-18,20-23,26-29H,7-8,10-11H2,1-2H3/t15-,17-,18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 430.50 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101008950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).