[(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

C25H38O5 — CID 163030933

IUPAC[(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
SMILESC=C(C)[C@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1
InChIInChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21-,22+,24-,25+/m1/s1
InChIKeyDKSGHWFSPWAVLA-JBISESRLSA-N
MW418.57 g/mol
LogP4.40
Rot. Bonds7

About [(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

[(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 (PubChem CID 163030933) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163030933
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(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
SMILESC=C(C)[C@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1
InChIInChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21-,22+,24-,25+/m1/s1
InChIKeyDKSGHWFSPWAVLA-JBISESRLSA-N
XLogP4.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.40
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 [(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 with MolForge

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Related Compounds

[(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,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
(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol
CID 163010453
[(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
(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
[(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
[(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
[(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
[(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
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 162946239
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1.
What is the InChIKey of [(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?
The InChIKey is DKSGHWFSPWAVLA-JBISESRLSA-N. The full InChI is InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21-,22+,24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163030933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).