(2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one

C33H48N2O6 — CID 67593868

IUPAC(2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(O)c(CCC(C)(C)N)c3OC)O2)c(C/C=C(\C)CCCC(C)(C)N)c1OC
InChIInChI=1S/C33H48N2O6/c1-20(10-9-16-32(2,3)34)11-12-22-21(13-14-26(38-6)30(22)39-7)27-19-25(37)29-28(41-27)18-24(36)23(31(29)40-8)15-17-33(4,5)35/h11,13-14,18,27,36H,9-10,12,15-17,19,34-35H2,1-8H3/b20-11+/t27-/m0/s1
InChIKeyPIDPXJIBPOFNIR-YEHWQKQDSA-N
MW568.76 g/mol
LogP6.19
Rot. Bonds13

About (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one

(2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one (PubChem CID 67593868) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one
PubChem CID67593868
Molecular FormulaC33H48N2O6
Molecular Weight568.76 g/mol
Exact Mass568.35
IUPAC Name(2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(O)c(CCC(C)(C)N)c3OC)O2)c(C/C=C(\C)CCCC(C)(C)N)c1OC
InChIInChI=1S/C33H48N2O6/c1-20(10-9-16-32(2,3)34)11-12-22-21(13-14-26(38-6)30(22)39-7)27-19-25(37)29-28(41-27)18-24(36)23(31(29)40-8)15-17-33(4,5)35/h11,13-14,18,27,36H,9-10,12,15-17,19,34-35H2,1-8H3/b20-11+/t27-/m0/s1
InChIKeyPIDPXJIBPOFNIR-YEHWQKQDSA-N
XLogP6.19
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one (CID 67593868) is (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(CCC(C)(C)N)c3OC)O2)c(C/C=C(\C)CCCC(C)(C)N)c1OC.
What is the InChIKey of (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is PIDPXJIBPOFNIR-YEHWQKQDSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-20(10-9-16-32(2,3)34)11-12-22-21(13-14-26(38-6)30(22)39-7)27-19-25(37)29-28(41-27)18-24(36)23(31(29)40-8)15-17-33(4,5)35/h11,13-14,18,27,36H,9-10,12,15-17,19,34-35H2,1-8H3/b20-11+/t27-/m0/s1.
What are the key properties of (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one?
(2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 568.76 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(E)-7-amino-3,7-dimethyloct-2-enyl]-3,4-dimethoxyphenyl]-6-(3-amino-3-methylbutyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 67593868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).