[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate

C24H34O9 — CID 123441477

IUPAC[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(O)O[C@H](C[C@@H]1C)C[C@@](C)(O)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C24H34O9/c1-8-12(4)21(26)31-18-16-14(6)22(27)30-17(16)19(32-20(25)11(2)3)23(7,28)10-15-9-13(5)24(18,29)33-15/h8,11,13,15-19,28-29H,6,9-10H2,1-5,7H3/t13-,15+,16+,17+,18-,19-,23+,24-/m0/s1
InChIKeyDZCYDWDYBJALJJ-VYHYDVMLSA-N
MW466.53 g/mol
LogP1.80
Rot. Bonds4

About [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate

[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate (PubChem CID 123441477) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
PubChem CID123441477
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(O)O[C@H](C[C@@H]1C)C[C@@](C)(O)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C24H34O9/c1-8-12(4)21(26)31-18-16-14(6)22(27)30-17(16)19(32-20(25)11(2)3)23(7,28)10-15-9-13(5)24(18,29)33-15/h8,11,13,15-19,28-29H,6,9-10H2,1-5,7H3/t13-,15+,16+,17+,18-,19-,23+,24-/m0/s1
InChIKeyDZCYDWDYBJALJJ-VYHYDVMLSA-N
XLogP1.80
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 14486969
[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
CID 162866596
[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162850859
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(4S,8S,10S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 102091754
[(4S,8S,10R,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 10600371
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6,7-trimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 146116175
(4-ethenyl-4-methyl-3,8-dimethylidene-2,7-dioxo-5,5a,8a,8b-tetrahydro-3aH-furo[2,3-g][1]benzofuran-5-yl) 2-methylbut-2-enoate
CID 162998757
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 100973985
[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162925041
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-9-propan-2-yloxy-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 162968306

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate (CID 123441477) is [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(O)O[C@H](C[C@@H]1C)C[C@@](C)(O)[C@H]2OC(=O)C(C)C.
What is the InChIKey of [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate?
The InChIKey is DZCYDWDYBJALJJ-VYHYDVMLSA-N. The full InChI is InChI=1S/C24H34O9/c1-8-12(4)21(26)31-18-16-14(6)22(27)30-17(16)19(32-20(25)11(2)3)23(7,28)10-15-9-13(5)24(18,29)33-15/h8,11,13,15-19,28-29H,6,9-10H2,1-5,7H3/t13-,15+,16+,17+,18-,19-,23+,24-/m0/s1.
What are the key properties of [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate?
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate has a molecular weight of 466.53 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 123441477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).