[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate

C25H38O5 — CID 162883739

IUPAC[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@H](C)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC/C(C)=C/[C@@H]1O
InChIInChI=1S/C25H38O5/c1-8-18(5)24(27)29-15-20(7)23-21(26)13-16(3)11-10-12-17(4)14-22(23)30-25(28)19(6)9-2/h8-9,12-13,20-23,26H,10-11,14-15H2,1-7H3/b16-13+,17-12+,18-8-,19-9-/t20-,21+,22+,23+/m1/s1
InChIKeyYUEOTHPHUBXRFE-HDACCSAGSA-N
MW418.57 g/mol
LogP5.06
Rot. Bonds6

About [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate

[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate (PubChem CID 162883739) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate
PubChem CID162883739
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@H](C)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC/C(C)=C/[C@@H]1O
InChIInChI=1S/C25H38O5/c1-8-18(5)24(27)29-15-20(7)23-21(26)13-16(3)11-10-12-17(4)14-22(23)30-25(28)19(6)9-2/h8-9,12-13,20-23,26H,10-11,14-15H2,1-7H3/b16-13+,17-12+,18-8-,19-9-/t20-,21+,22+,23+/m1/s1
InChIKeyYUEOTHPHUBXRFE-HDACCSAGSA-N
XLogP5.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.06
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 [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,6Z,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137649689
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate (CID 162883739) is [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@@H](C)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC/C(C)=C/[C@@H]1O.
What is the InChIKey of [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate?
The InChIKey is YUEOTHPHUBXRFE-HDACCSAGSA-N. The full InChI is InChI=1S/C25H38O5/c1-8-18(5)24(27)29-15-20(7)23-21(26)13-16(3)11-10-12-17(4)14-22(23)30-25(28)19(6)9-2/h8-9,12-13,20-23,26H,10-11,14-15H2,1-7H3/b16-13+,17-12+,18-8-,19-9-/t20-,21+,22+,23+/m1/s1.
What are the key properties of [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate?
[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate has a molecular weight of 418.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162883739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).