methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate

C23H30O6 — CID 163034782

IUPACmethyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@]1(C)OC(=O)[C@]23CC=C(C)CC[C@]2(OC(C)=O)[C@H]1CC3
InChIInChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21-,22+,23-/m0/s1
InChIKeyBLWMRHVRTCANOX-VYMSCSLVSA-N
MW402.49 g/mol
LogP3.81
Rot. Bonds4

About methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate

methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate (PubChem CID 163034782) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
PubChem CID163034782
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@]1(C)OC(=O)[C@]23CC=C(C)CC[C@]2(OC(C)=O)[C@H]1CC3
InChIInChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21-,22+,23-/m0/s1
InChIKeyBLWMRHVRTCANOX-VYMSCSLVSA-N
XLogP3.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate with MolForge

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Related Compounds

Pseudolaric Acid B
CID 6475943
Pseudolaric Acid A
CID 6436278
Pseudolaric Acid C
CID 6440704
Pseudolaric Acid C2
CID 6475945
Demethoxydeacetoxypseudolaric Acid B
CID 6475946
Methyl pseudolarate B
CID 6475944
1H-4,9a-Ethanocyclohepta(c)pyran-7-carboxylic acid, 4a-(acetyloxy)-3-(4-carboxy-1,3-pentadienyl)3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3-alpha(1E,3E),4-alpha,4a-alpha,9a-alpha)-(-)-
CID 6436202
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
CID 24742035
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-propan-2-yloxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
CID 24754981
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
CID 24754982
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(3-methylbutoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
CID 24755055
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-ethoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
CID 24755195

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate (CID 163034782) is methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate is COC(=O)/C(C)=C/C=C/[C@]1(C)OC(=O)[C@]23CC=C(C)CC[C@]2(OC(C)=O)[C@H]1CC3.
What is the InChIKey of methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate?
The InChIKey is BLWMRHVRTCANOX-VYMSCSLVSA-N. The full InChI is InChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21-,22+,23-/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate has a molecular weight of 402.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 163034782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).