[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate

C26H40O5 — CID 91541599

IUPAC[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate
SMILESCOC1CC(=O)C(CO)C=C[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@H]1C
InChIInChI=1S/C26H40O5/c1-18(2)9-8-12-26(6)13-10-21(17-27)22(28)16-24(30-7)20(5)23(11-14-26)31-25(29)15-19(3)4/h9-11,13-15,20-21,23-24,27H,8,12,16-17H2,1-7H3/t20-,21?,23-,24?,26+/m1/s1
InChIKeyMHCRUCJNNQPYKR-OHLUCTKGSA-N
MW432.60 g/mol
LogP4.96
Rot. Bonds7

About [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate

[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate (PubChem CID 91541599) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate
PubChem CID91541599
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate
SMILESCOC1CC(=O)C(CO)C=C[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@H]1C
InChIInChI=1S/C26H40O5/c1-18(2)9-8-12-26(6)13-10-21(17-27)22(28)16-24(30-7)20(5)23(11-14-26)31-25(29)15-19(3)4/h9-11,13-15,20-21,23-24,27H,8,12,16-17H2,1-7H3/t20-,21?,23-,24?,26+/m1/s1
InChIKeyMHCRUCJNNQPYKR-OHLUCTKGSA-N
XLogP4.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2R,3R,6R)-2,3,6-trimethyl-6-(4-methylpent-3-enyl)-2,3-dihydropyran;(2R,3R,6S)-2,3,6-trimethyl-6-(4-methylpent-3-enyl)-2,3-dihydropyran
CID 161259407
(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 142240619
3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 11369428
[(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
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116
[2-(3-methylbut-2-enoxy)cyclopentyl] 3-methylbut-2-enoate
CID 175045169
[(1R,2R)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate
CID 175046158
[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 14287021
4-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
CID 122493523

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate (CID 91541599) is [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate is COC1CC(=O)C(CO)C=C[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@H]1C.
What is the InChIKey of [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate?
The InChIKey is MHCRUCJNNQPYKR-OHLUCTKGSA-N. The full InChI is InChI=1S/C26H40O5/c1-18(2)9-8-12-26(6)13-10-21(17-27)22(28)16-24(30-7)20(5)23(11-14-26)31-25(29)15-19(3)4/h9-11,13-15,20-21,23-24,27H,8,12,16-17H2,1-7H3/t20-,21?,23-,24?,26+/m1/s1.
What are the key properties of [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate?
[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate has a molecular weight of 432.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 91541599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).