(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

C22H26N2O11-2 — CID 163127866

IUPAC(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
SMILESCOc1cc([C@H]2OC[C@@]3(O)[C@@H]2CO[C@H]3c2cc(OC)c(OC)cc2N([O-])O)c(N([O-])O)cc1OC
InChIInChI=1S/C22H26N2O11/c1-30-16-5-11(14(23(26)27)7-18(16)32-3)20-13-9-34-21(22(13,25)10-35-20)12-6-17(31-2)19(33-4)8-15(12)24(28)29/h5-8,13,20-21,25-26,28H,9-10H2,1-4H3/q-2/t13-,20-,21+,22-/m1/s1
InChIKeyZPAPNDODFVUSKS-PPWPQYEESA-N
MW494.45 g/mol
LogP2.30
Rot. Bonds8

About (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol (PubChem CID 163127866) has the molecular formula C22H26N2O11-2 and a molecular weight of 494.45 g/mol. Its IUPAC name is (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol.

Molecular Properties

Compound Name(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
PubChem CID163127866
Molecular FormulaC22H26N2O11-2
Molecular Weight494.45 g/mol
Exact Mass494.15
IUPAC Name(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
SMILESCOc1cc([C@H]2OC[C@@]3(O)[C@@H]2CO[C@H]3c2cc(OC)c(OC)cc2N([O-])O)c(N([O-])O)cc1OC
InChIInChI=1S/C22H26N2O11/c1-30-16-5-11(14(23(26)27)7-18(16)32-3)20-13-9-34-21(22(13,25)10-35-20)12-6-17(31-2)19(33-4)8-15(12)24(28)29/h5-8,13,20-21,25-26,28H,9-10H2,1-4H3/q-2/t13-,20-,21+,22-/m1/s1
InChIKeyZPAPNDODFVUSKS-PPWPQYEESA-N
XLogP2.30
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
The IUPAC name of (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol (CID 163127866) is (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol.
What is the SMILES notation for (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
The canonical SMILES for (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol is COc1cc([C@H]2OC[C@@]3(O)[C@@H]2CO[C@H]3c2cc(OC)c(OC)cc2N([O-])O)c(N([O-])O)cc1OC.
What is the InChIKey of (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
The InChIKey is ZPAPNDODFVUSKS-PPWPQYEESA-N. The full InChI is InChI=1S/C22H26N2O11/c1-30-16-5-11(14(23(26)27)7-18(16)32-3)20-13-9-34-21(22(13,25)10-35-20)12-6-17(31-2)19(33-4)8-15(12)24(28)29/h5-8,13,20-21,25-26,28H,9-10H2,1-4H3/q-2/t13-,20-,21+,22-/m1/s1.
What are the key properties of (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
(3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol has a molecular weight of 494.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR)-3,6-bis[2-[hydroxy(oxido)amino]-4,5-dimethoxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol is sourced from PubChem (CID 163127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).