[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate

C25H38O7 — CID 162905516

IUPAC[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@]12CC[C@@H](C(C)(C)O)[C@@H](OC(=O)/C(C)=C\C)[C@H]3O[C@]3(C)CC[C@H]1O2
InChIInChI=1S/C25H38O7/c1-8-15(3)21(26)29-14-25-13-10-17(23(5,6)28)19(30-22(27)16(4)9-2)20-24(7,32-20)12-11-18(25)31-25/h8-9,17-20,28H,10-14H2,1-7H3/b15-8-,16-9-/t17-,18-,19-,20-,24-,25+/m1/s1
InChIKeyTUVAKELLEXKYKM-NCCUCYHHSA-N
MW450.57 g/mol
LogP3.63
Rot. Bonds6

About [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate

[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 162905516) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID162905516
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@]12CC[C@@H](C(C)(C)O)[C@@H](OC(=O)/C(C)=C\C)[C@H]3O[C@]3(C)CC[C@H]1O2
InChIInChI=1S/C25H38O7/c1-8-15(3)21(26)29-14-25-13-10-17(23(5,6)28)19(30-22(27)16(4)9-2)20-24(7,32-20)12-11-18(25)31-25/h8-9,17-20,28H,10-14H2,1-7H3/b15-8-,16-9-/t17-,18-,19-,20-,24-,25+/m1/s1
InChIKeyTUVAKELLEXKYKM-NCCUCYHHSA-N
XLogP3.63
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
CID 73256998
[(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
7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
CID 174909794
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
CID 10467396
[(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
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
CID 162950630
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
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CID 162953448
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
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[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162844614

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate (CID 162905516) is [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@@]12CC[C@@H](C(C)(C)O)[C@@H](OC(=O)/C(C)=C\C)[C@H]3O[C@]3(C)CC[C@H]1O2.
What is the InChIKey of [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is TUVAKELLEXKYKM-NCCUCYHHSA-N. The full InChI is InChI=1S/C25H38O7/c1-8-15(3)21(26)29-14-25-13-10-17(23(5,6)28)19(30-22(27)16(4)9-2)20-24(7,32-20)12-11-18(25)31-25/h8-9,17-20,28H,10-14H2,1-7H3/b15-8-,16-9-/t17-,18-,19-,20-,24-,25+/m1/s1.
What are the key properties of [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate?
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 450.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162905516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).