2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol

C22H27NO10 — CID 118470730

About 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol

2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol (PubChem CID 118470730) has the molecular formula C22H27NO10 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
• PubChem CID: 118470730
• Molecular Formula: C22H27NO10
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
• SMILES: COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C18H21NO4.C4H6O6/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20;5-1(3(7)8)2(6)4(9)10/h7-9,16-17,20H,2-6,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,17-,18+;/m1./s1
• InChIKey: QWFFCFFBRVDCAE-GDMHMRSESA-N
• XLogP: -0.33
• TPSA: 166.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol?

The IUPAC name of 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol (CID 118470730) is 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol is COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol?

The InChIKey is QWFFCFFBRVDCAE-GDMHMRSESA-N. The full InChI is InChI=1S/C18H21NO4.C4H6O6/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20;5-1(3(7)8)2(6)4(9)10/h7-9,16-17,20H,2-6,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,17-,18+;/m1./s1.

What are the key properties of 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol?

2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol has a molecular weight of 465.46 g/mol, XLogP of -0.33, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol is sourced from PubChem (CID 118470730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).