methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate

C31H42O8 — CID 90661961

IUPACmethyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESC=C(C[C@]1(C(=O)OC)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@](CC=C(C)C)(C1)C2=O)C(=O)OC
InChIInChI=1S/C31H42O8/c1-18(2)10-12-30-16-29(28(37)39-9,15-21(7)26(35)38-8)17-31(27(30)36,13-11-19(3)4)25(34)23(24(30)33)22(32)14-20(5)6/h10-11,20,33H,7,12-17H2,1-6,8-9H3/t29-,30+,31-/m1/s1
InChIKeyCDUFKBGJVYWEDI-MJSOWUPRSA-N
MW542.67 g/mol
LogP5.32
Rot. Bonds11

About methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate

methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 90661961) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID90661961
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Namemethyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESC=C(C[C@]1(C(=O)OC)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@](CC=C(C)C)(C1)C2=O)C(=O)OC
InChIInChI=1S/C31H42O8/c1-18(2)10-12-30-16-29(28(37)39-9,15-21(7)26(35)38-8)17-31(27(30)36,13-11-19(3)4)25(34)23(24(30)33)22(32)14-20(5)6/h10-11,20,33H,7,12-17H2,1-6,8-9H3/t29-,30+,31-/m1/s1
InChIKeyCDUFKBGJVYWEDI-MJSOWUPRSA-N
XLogP5.32
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate (CID 90661961) is methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate is C=C(C[C@]1(C(=O)OC)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@](CC=C(C)C)(C1)C2=O)C(=O)OC.
What is the InChIKey of methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is CDUFKBGJVYWEDI-MJSOWUPRSA-N. The full InChI is InChI=1S/C31H42O8/c1-18(2)10-12-30-16-29(28(37)39-9,15-21(7)26(35)38-8)17-31(27(30)36,13-11-19(3)4)25(34)23(24(30)33)22(32)14-20(5)6/h10-11,20,33H,7,12-17H2,1-6,8-9H3/t29-,30+,31-/m1/s1.
What are the key properties of methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5S)-6-hydroxy-3-(2-methoxycarbonylprop-2-enyl)-7-(3-methylbutanoyl)-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 90661961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).