[(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate

C36H48O10 — CID 73346844

IUPAC[(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
SMILESCOC1(OC)C2=C(OC(C)(C)C=C2)C(=O)[C@@H](OC(=O)C2=C[C@]3(OC)C[C@H]4C(C)(C)OC(CC=C(C)C)(C3=O)[C@]24O)[C@@H]1CC=C(C)C
InChIInChI=1S/C36H48O10/c1-20(2)12-13-22-27(26(37)28-23(36(22,42-10)43-11)15-16-31(5,6)45-28)44-29(38)24-18-33(41-9)19-25-32(7,8)46-34(30(33)39,35(24,25)40)17-14-21(3)4/h12,14-16,18,22,25,27,40H,13,17,19H2,1-11H3/t22-,25-,27-,33-,34?,35-/m0/s1
InChIKeyWUZNFEZAJUUVLF-PZLODPKVSA-N
MW640.77 g/mol
LogP4.61
Rot. Bonds9

About [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate

[(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate (PubChem CID 73346844) has the molecular formula C36H48O10 and a molecular weight of 640.77 g/mol. Its IUPAC name is [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate.

Molecular Properties

Compound Name[(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
PubChem CID73346844
Molecular FormulaC36H48O10
Molecular Weight640.77 g/mol
Exact Mass640.32
IUPAC Name[(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
SMILESCOC1(OC)C2=C(OC(C)(C)C=C2)C(=O)[C@@H](OC(=O)C2=C[C@]3(OC)C[C@H]4C(C)(C)OC(CC=C(C)C)(C3=O)[C@]24O)[C@@H]1CC=C(C)C
InChIInChI=1S/C36H48O10/c1-20(2)12-13-22-27(26(37)28-23(36(22,42-10)43-11)15-16-31(5,6)45-28)44-29(38)24-18-33(41-9)19-25-32(7,8)46-34(30(33)39,35(24,25)40)17-14-21(3)4/h12,14-16,18,22,25,27,40H,13,17,19H2,1-11H3/t22-,25-,27-,33-,34?,35-/m0/s1
InChIKeyWUZNFEZAJUUVLF-PZLODPKVSA-N
XLogP4.61
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.77
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The IUPAC name of [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate (CID 73346844) is [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate.
What is the SMILES notation for [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The canonical SMILES for [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate is COC1(OC)C2=C(OC(C)(C)C=C2)C(=O)[C@@H](OC(=O)C2=C[C@]3(OC)C[C@H]4C(C)(C)OC(CC=C(C)C)(C3=O)[C@]24O)[C@@H]1CC=C(C)C.
What is the InChIKey of [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
The InChIKey is WUZNFEZAJUUVLF-PZLODPKVSA-N. The full InChI is InChI=1S/C36H48O10/c1-20(2)12-13-22-27(26(37)28-23(36(22,42-10)43-11)15-16-31(5,6)45-28)44-29(38)24-18-33(41-9)19-25-32(7,8)46-34(30(33)39,35(24,25)40)17-14-21(3)4/h12,14-16,18,22,25,27,40H,13,17,19H2,1-11H3/t22-,25-,27-,33-,34?,35-/m0/s1.
What are the key properties of [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate?
[(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate has a molecular weight of 640.77 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-5,5-dimethoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-oxo-6,7-dihydrochromen-7-yl] (1R,6R,7R)-7-hydroxy-1-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate is sourced from PubChem (CID 73346844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).