(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C26H32N2O10 — CID 71754196

IUPAC(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1cccc(N2CCN(Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1
InChIInChI=1S/C26H32N2O10/c1-35-14-5-3-4-13(10-14)28-8-6-27(7-9-28)11-15-17-18(21(32)24(36-2)19(15)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-5,10,16,20,22-23,25,29-33H,6-9,11-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
InChIKeyVRWDIBQFHRMLED-HETCPIBUSA-N
MW532.55 g/mol
LogP0.13
Rot. Bonds6

About (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 71754196) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID71754196
Molecular FormulaC26H32N2O10
Molecular Weight532.55 g/mol
Exact Mass532.21
IUPAC Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1cccc(N2CCN(Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1
InChIInChI=1S/C26H32N2O10/c1-35-14-5-3-4-13(10-14)28-8-6-27(7-9-28)11-15-17-18(21(32)24(36-2)19(15)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-5,10,16,20,22-23,25,29-33H,6-9,11-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1
InChIKeyVRWDIBQFHRMLED-HETCPIBUSA-N
XLogP0.13
TPSA161.62 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 71754196) is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1cccc(N2CCN(Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is VRWDIBQFHRMLED-HETCPIBUSA-N. The full InChI is InChI=1S/C26H32N2O10/c1-35-14-5-3-4-13(10-14)28-8-6-27(7-9-28)11-15-17-18(21(32)24(36-2)19(15)30)23-25(38-26(17)34)22(33)20(31)16(12-29)37-23/h3-5,10,16,20,22-23,25,29-33H,6-9,11-12H2,1-2H3/t16-,20-,22+,23+,25-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 532.55 g/mol, XLogP of 0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 12 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-7-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 71754196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).