[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate

C30H42O10 — CID 162872472

IUPAC[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H]1/C=C(/C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14-,17-10-,18-11-/t19-,20+,21+,22+,23+,28-,29-,30+/m0/s1
InChIKeyBUSAHALMCCWHAC-JUCRGGCKSA-N
MW562.66 g/mol
LogP3.64
Rot. Bonds7

About [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate

[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate (PubChem CID 162872472) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate.

Molecular Properties

Compound Name[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate
PubChem CID162872472
Molecular FormulaC30H42O10
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate
SMILESC/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H]1/C=C(/C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14-,17-10-,18-11-/t19-,20+,21+,22+,23+,28-,29-,30+/m0/s1
InChIKeyBUSAHALMCCWHAC-JUCRGGCKSA-N
XLogP3.64
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate with MolForge

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Related Compounds

[(3R,5R,8E,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 10388873
[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate
CID 101260397
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
[(3S,3aR,5aR,9bR)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate
CID 11024385
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 5281468
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate
CID 162913147
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 11893292
[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
CID 74051418

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
The IUPAC name of [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate (CID 162872472) is [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate.
What is the SMILES notation for [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
The canonical SMILES for [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate is C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H]1/C=C(/C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12.
What is the InChIKey of [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
The InChIKey is BUSAHALMCCWHAC-JUCRGGCKSA-N. The full InChI is InChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14-,17-10-,18-11-/t19-,20+,21+,22+,23+,28-,29-,30+/m0/s1.
What are the key properties of [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate?
[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate has a molecular weight of 562.66 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate is sourced from PubChem (CID 162872472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).