[(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate

C31H42O7 — CID 177478352

IUPAC[(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate
SMILESCC(C)=C1[C@@H]2[C@H](O)[C@@H](O)/C(C)=C\CC[C@]3(C)O[C@H]3C(OC(=O)C(C)C)[C@@]2(C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H42O7/c1-17(2)22-21(36-29(35)20-13-9-8-10-14-20)16-30(6)23(22)25(33)24(32)19(5)12-11-15-31(7)27(38-31)26(30)37-28(34)18(3)4/h8-10,12-14,18,21,23-27,32-33H,11,15-16H2,1-7H3/b19-12-/t21-,23-,24+,25+,26?,27+,30+,31+/m1/s1
InChIKeyDFHSTYATLMQGMH-BUDOSMDUSA-N
MW526.67 g/mol
LogP4.76
Rot. Bonds4

About [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate

[(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate (PubChem CID 177478352) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate
PubChem CID177478352
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name[(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate
SMILESCC(C)=C1[C@@H]2[C@H](O)[C@@H](O)/C(C)=C\CC[C@]3(C)O[C@H]3C(OC(=O)C(C)C)[C@@]2(C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H42O7/c1-17(2)22-21(36-29(35)20-13-9-8-10-14-20)16-30(6)23(22)25(33)24(32)19(5)12-11-15-31(7)27(38-31)26(30)37-28(34)18(3)4/h8-10,12-14,18,21,23-27,32-33H,11,15-16H2,1-7H3/b19-12-/t21-,23-,24+,25+,26?,27+,30+,31+/m1/s1
InChIKeyDFHSTYATLMQGMH-BUDOSMDUSA-N
XLogP4.76
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate with MolForge

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Related Compounds

[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate
CID 177472950
[(1R,2S,4R,10R)-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 4-hydroxybenzoate
CID 163039269
[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
CID 163031533
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
CID 163028114
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(1S,2S,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 166642501
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162942743

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate?
The IUPAC name of [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate (CID 177478352) is [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate.
What is the SMILES notation for [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate?
The canonical SMILES for [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate is CC(C)=C1[C@@H]2[C@H](O)[C@@H](O)/C(C)=C\CC[C@]3(C)O[C@H]3C(OC(=O)C(C)C)[C@@]2(C)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate?
The InChIKey is DFHSTYATLMQGMH-BUDOSMDUSA-N. The full InChI is InChI=1S/C31H42O7/c1-17(2)22-21(36-29(35)20-13-9-8-10-14-20)16-30(6)23(22)25(33)24(32)19(5)12-11-15-31(7)27(38-31)26(30)37-28(34)18(3)4/h8-10,12-14,18,21,23-27,32-33H,11,15-16H2,1-7H3/b19-12-/t21-,23-,24+,25+,26?,27+,30+,31+/m1/s1.
What are the key properties of [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate?
[(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate has a molecular weight of 526.67 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,8Z,10S,11S,12R,14R)-10,11-dihydroxy-1,5,9-trimethyl-2-(2-methylpropanoyloxy)-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-yl] benzoate is sourced from PubChem (CID 177478352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).