[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate

C22H34O5 — CID 11995578

IUPAC[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC/C1=C\[C@H](O)[C@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC1
InChIInChI=1S/C22H34O5/c1-7-16(5)22(25)26-13-18-10-8-9-15(4)11-20(27-17(6)23)21(14(2)3)19(24)12-18/h7,9,12,14,19-21,24H,8,10-11,13H2,1-6H3/b15-9+,16-7-,18-12-/t19-,20-,21-/m0/s1
InChIKeyVGTTVAAIDFWDEA-STIAHCHESA-N
MW378.51 g/mol
LogP4.12
Rot. Bonds5

About [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate

[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 11995578) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID11995578
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC/C1=C\[C@H](O)[C@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC1
InChIInChI=1S/C22H34O5/c1-7-16(5)22(25)26-13-18-10-8-9-15(4)11-20(27-17(6)23)21(14(2)3)19(24)12-18/h7,9,12,14,19-21,24H,8,10-11,13H2,1-6H3/b15-9+,16-7-,18-12-/t19-,20-,21-/m0/s1
InChIKeyVGTTVAAIDFWDEA-STIAHCHESA-N
XLogP4.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.12
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'}

Analyze [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Dictyostatin
CID 11353099
16-Desmethyldictyostatin
CID 11295339
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44593440
[(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate
CID 10685375
Macrolactin U
CID 25188765
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16732547
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733269
(3E,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733270
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16739315
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431125
[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
CID 15674659

Frequently Asked Questions

What is the IUPAC name of [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate (CID 11995578) is [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC/C1=C\[C@H](O)[C@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC1.
What is the InChIKey of [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is VGTTVAAIDFWDEA-STIAHCHESA-N. The full InChI is InChI=1S/C22H34O5/c1-7-16(5)22(25)26-13-18-10-8-9-15(4)11-20(27-17(6)23)21(14(2)3)19(24)12-18/h7,9,12,14,19-21,24H,8,10-11,13H2,1-6H3/b15-9+,16-7-,18-12-/t19-,20-,21-/m0/s1.
What are the key properties of [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate?
[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 378.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11995578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).