(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol

C22H21NO6 — CID 140532712

IUPAC(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@@H](OC2=c3ccccc3=C3N=c4ccccc4=C32)O[C@@H]1CO
InChIInChI=1S/C22H21NO6/c1-27-21-15(10-24)28-22(19(26)18(21)25)29-20-12-7-3-2-6-11(12)17-16(20)13-8-4-5-9-14(13)23-17/h2-9,15,18-19,21-22,24-26H,10H2,1H3/t15-,18-,19-,21-,22-/m1/s1
InChIKeyXJPWTIFEPDCSIX-AJKNULPHSA-N
MW395.41 g/mol
LogP-2.13
Rot. Bonds4

About (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol

(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol (PubChem CID 140532712) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol
PubChem CID140532712
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@@H](OC2=c3ccccc3=C3N=c4ccccc4=C32)O[C@@H]1CO
InChIInChI=1S/C22H21NO6/c1-27-21-15(10-24)28-22(19(26)18(21)25)29-20-12-7-3-2-6-11(12)17-16(20)13-8-4-5-9-14(13)23-17/h2-9,15,18-19,21-22,24-26H,10H2,1H3/t15-,18-,19-,21-,22-/m1/s1
InChIKeyXJPWTIFEPDCSIX-AJKNULPHSA-N
XLogP-2.13
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-3,5-dimethoxy-6-phenoxyoxan-4-ol
CID 54040662
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
(2S,3R,4R,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 102274085
6-(hydroxymethyl)-5-methoxy-2-phosphanyloxyoxane-3,4-diol
CID 159542010
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 101177678
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol (CID 140532712) is (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol is CO[C@H]1[C@H](O)[C@@H](O)[C@@H](OC2=c3ccccc3=C3N=c4ccccc4=C32)O[C@@H]1CO.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol?
The InChIKey is XJPWTIFEPDCSIX-AJKNULPHSA-N. The full InChI is InChI=1S/C22H21NO6/c1-27-21-15(10-24)28-22(19(26)18(21)25)29-20-12-7-3-2-6-11(12)17-16(20)13-8-4-5-9-14(13)23-17/h2-9,15,18-19,21-22,24-26H,10H2,1H3/t15-,18-,19-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol?
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol has a molecular weight of 395.41 g/mol, XLogP of -2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-indeno[1,2-b]indol-10-yloxy-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 140532712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).