[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate

C25H38O5 — CID 102028264

IUPAC[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@@H]1C(C)(C)O
InChIInChI=1S/C25H38O5/c1-9-18(5)23(26)29-20-14-16(3)12-11-13-17(4)15-21(22(20)25(7,8)28)30-24(27)19(6)10-2/h9-10,12,15,20-22,28H,11,13-14H2,1-8H3/b16-12+,17-15+,18-9-,19-10-/t20-,21+,22+/m0/s1
InChIKeyWLUZYQDSHYPPAK-CMRUBYLVSA-N
MW418.57 g/mol
LogP5.21
Rot. Bonds5

About [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate

[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 102028264) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID102028264
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@@H]1C(C)(C)O
InChIInChI=1S/C25H38O5/c1-9-18(5)23(26)29-20-14-16(3)12-11-13-17(4)15-21(22(20)25(7,8)28)30-24(27)19(6)10-2/h9-10,12,15,20-22,28H,11,13-14H2,1-8H3/b16-12+,17-15+,18-9-,19-10-/t20-,21+,22+/m0/s1
InChIKeyWLUZYQDSHYPPAK-CMRUBYLVSA-N
XLogP5.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.21
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 [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162901065
(6E,10Z)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 90473376
(4R,6Z,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 23844086
(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 162924583
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162998773
[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate
CID 162882544
methyl (3aR,4R,6E,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162858165
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 102028264) is [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@@H]1C(C)(C)O.
What is the InChIKey of [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WLUZYQDSHYPPAK-CMRUBYLVSA-N. The full InChI is InChI=1S/C25H38O5/c1-9-18(5)23(26)29-20-14-16(3)12-11-13-17(4)15-21(22(20)25(7,8)28)30-24(27)19(6)10-2/h9-10,12,15,20-22,28H,11,13-14H2,1-8H3/b16-12+,17-15+,18-9-,19-10-/t20-,21+,22+/m0/s1.
What are the key properties of [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
[(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 418.57 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,7E,9R,10R)-10-(2-hydroxypropan-2-yl)-3,7-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 102028264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).