(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid

C25H36O6 — CID 162824406

IUPAC(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
SMILESCC(C)=CC(=O)O[C@@H]1/C=C\[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/C(=O)O)CC[C@@H]2O[C@]21C
InChIInChI=1S/C25H36O6/c1-17(2)16-21(26)30-19-11-15-24(5,13-7-12-23(3,4)29)14-10-18(22(27)28)8-9-20-25(19,6)31-20/h7,10-12,15-16,19-20,29H,8-9,13-14H2,1-6H3,(H,27,28)/b12-7+,15-11-,18-10+/t19-,20+,24+,25+/m1/s1
InChIKeyXDIQXYAYOHAXSB-VANIRRPLSA-N
MW432.56 g/mol
LogP4.50
Rot. Bonds6

About (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid

(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid (PubChem CID 162824406) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
PubChem CID162824406
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
SMILESCC(C)=CC(=O)O[C@@H]1/C=C\[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/C(=O)O)CC[C@@H]2O[C@]21C
InChIInChI=1S/C25H36O6/c1-17(2)16-21(26)30-19-11-15-24(5,13-7-12-23(3,4)29)14-10-18(22(27)28)8-9-20-25(19,6)31-20/h7,10-12,15-16,19-20,29H,8-9,13-14H2,1-6H3,(H,27,28)/b12-7+,15-11-,18-10+/t19-,20+,24+,25+/m1/s1
InChIKeyXDIQXYAYOHAXSB-VANIRRPLSA-N
XLogP4.50
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid with MolForge

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Related Compounds

[(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 162897130
[(1R,2R,3Z,5S,11S)-8-(hydroxymethyl)-5-[(E)-4-methoxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163064858
[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030933
[(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030932
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-methoxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 52953127
(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid
CID 38364106
[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
CID 11213008
[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate
CID 138990075
5-(2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl)-2-methylpent-3-en-2-ol
CID 73319127
(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
CID 125416483
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140
[(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate
CID 158876041

Frequently Asked Questions

What is the IUPAC name of (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid?
The IUPAC name of (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid (CID 162824406) is (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid.
What is the SMILES notation for (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid?
The canonical SMILES for (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid is CC(C)=CC(=O)O[C@@H]1/C=C\[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/C(=O)O)CC[C@@H]2O[C@]21C.
What is the InChIKey of (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid?
The InChIKey is XDIQXYAYOHAXSB-VANIRRPLSA-N. The full InChI is InChI=1S/C25H36O6/c1-17(2)16-21(26)30-19-11-15-24(5,13-7-12-23(3,4)29)14-10-18(22(27)28)8-9-20-25(19,6)31-20/h7,10-12,15-16,19-20,29H,8-9,13-14H2,1-6H3,(H,27,28)/b12-7+,15-11-,18-10+/t19-,20+,24+,25+/m1/s1.
What are the key properties of (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid?
(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid has a molecular weight of 432.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid is sourced from PubChem (CID 162824406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).