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

C26H31NO9 — CID 118711327

IUPAC(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCC(c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C26H31NO9/c1-34-24-19(29)15(11-27-9-7-14(8-10-27)13-5-3-2-4-6-13)17-18(21(24)31)23-25(36-26(17)33)22(32)20(30)16(12-28)35-23/h2-6,14,16,20,22-23,25,28-32H,7-12H2,1H3/t16-,20-,22+,23+,25-/m1/s1
InChIKeyFKCUUGQDXAMKQI-HETCPIBUSA-N
MW501.53 g/mol
LogP1.18
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 118711327) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID118711327
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCC(c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C26H31NO9/c1-34-24-19(29)15(11-27-9-7-14(8-10-27)13-5-3-2-4-6-13)17-18(21(24)31)23-25(36-26(17)33)22(32)20(30)16(12-28)35-23/h2-6,14,16,20,22-23,25,28-32H,7-12H2,1H3/t16-,20-,22+,23+,25-/m1/s1
InChIKeyFKCUUGQDXAMKQI-HETCPIBUSA-N
XLogP1.18
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 118711327) is (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CCC(c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is FKCUUGQDXAMKQI-HETCPIBUSA-N. The full InChI is InChI=1S/C26H31NO9/c1-34-24-19(29)15(11-27-9-7-14(8-10-27)13-5-3-2-4-6-13)17-18(21(24)31)23-25(36-26(17)33)22(32)20(30)16(12-28)35-23/h2-6,14,16,20,22-23,25,28-32H,7-12H2,1H3/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-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 501.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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-phenylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 118711327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).