(2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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

C27H33ClN2O10 — CID 90489196

IUPAC(2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O
InChIInChI=1S/C27H33ClN2O10/c1-37-25-20(32)14(12-30-8-6-29(7-9-30)10-11-38-16-5-3-2-4-15(16)28)18-19(22(25)34)24-26(40-27(18)36)23(35)21(33)17(13-31)39-24/h2-5,17,21,23-24,26,31-35H,6-13H2,1H3/t17-,21-,23+,24?,26?/m1/s1
InChIKeyAVBSEJPKSACLPK-VNDKWPFZSA-N
MW581.02 g/mol
LogP0.65
Rot. Bonds8

About (2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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 90489196) has the molecular formula C27H33ClN2O10 and a molecular weight of 581.02 g/mol. Its IUPAC name is (2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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 CID90489196
Molecular FormulaC27H33ClN2O10
Molecular Weight581.02 g/mol
Exact Mass580.18
IUPAC Name(2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O
InChIInChI=1S/C27H33ClN2O10/c1-37-25-20(32)14(12-30-8-6-29(7-9-30)10-11-38-16-5-3-2-4-15(16)28)18-19(22(25)34)24-26(40-27(18)36)23(35)21(33)17(13-31)39-24/h2-5,17,21,23-24,26,31-35H,6-13H2,1H3/t17-,21-,23+,24?,26?/m1/s1
InChIKeyAVBSEJPKSACLPK-VNDKWPFZSA-N
XLogP0.65
TPSA161.62 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 50.65
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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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 90489196) is (2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O.
What is the InChIKey of (2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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 AVBSEJPKSACLPK-VNDKWPFZSA-N. The full InChI is InChI=1S/C27H33ClN2O10/c1-37-25-20(32)14(12-30-8-6-29(7-9-30)10-11-38-16-5-3-2-4-15(16)28)18-19(22(25)34)24-26(40-27(18)36)23(35)21(33)17(13-31)39-24/h2-5,17,21,23-24,26,31-35H,6-13H2,1H3/t17-,21-,23+,24?,26?/m1/s1.
What are the key properties of (2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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 581.02 g/mol, XLogP of 0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-7-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-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 90489196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).