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

C27H33NO9 — CID 71754067

IUPAC(2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C27H33NO9/c1-35-25-20(30)16(12-28-9-7-15(8-10-28)11-14-5-3-2-4-6-14)18-19(22(25)32)24-26(37-27(18)34)23(33)21(31)17(13-29)36-24/h2-6,15,17,21,23-24,26,29-33H,7-13H2,1H3/t17-,21-,23+,24+,26-/m1/s1
InChIKeyCWRHIBCQSUKTCK-AFOYLGMVSA-N
MW515.56 g/mol
LogP1.25
Rot. Bonds6

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

(2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 71754067) has the molecular formula C27H33NO9 and a molecular weight of 515.56 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID71754067
Molecular FormulaC27H33NO9
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCC(Cc3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C27H33NO9/c1-35-25-20(30)16(12-28-9-7-15(8-10-28)11-14-5-3-2-4-6-14)18-19(22(25)32)24-26(37-27(18)34)23(33)21(31)17(13-29)36-24/h2-6,15,17,21,23-24,26,29-33H,7-13H2,1H3/t17-,21-,23+,24+,26-/m1/s1
InChIKeyCWRHIBCQSUKTCK-AFOYLGMVSA-N
XLogP1.25
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 51.25
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)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-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)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of (2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 71754067) is (2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CCC(Cc3ccccc3)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)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is CWRHIBCQSUKTCK-AFOYLGMVSA-N. The full InChI is InChI=1S/C27H33NO9/c1-35-25-20(30)16(12-28-9-7-15(8-10-28)11-14-5-3-2-4-6-14)18-19(22(25)32)24-26(37-27(18)34)23(33)21(31)17(13-29)36-24/h2-6,15,17,21,23-24,26,29-33H,7-13H2,1H3/t17-,21-,23+,24+,26-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
(2R,3S,4S,4aR,10bS)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 515.56 g/mol, XLogP of 1.25, 6 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)-7-[(4-benzylpiperidin-1-yl)methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 71754067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).