[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate

C37H46O14 — CID 46854800

IUPAC[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
SMILESC=C(C)[C@@]1(OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3/t18-,19+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+/m0/s1
InChIKeyLBHUCMJWTBGOHY-WWWIWWQGSA-N
MW714.76 g/mol
LogP3.01
Rot. Bonds8

About [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate

[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate (PubChem CID 46854800) has the molecular formula C37H46O14 and a molecular weight of 714.76 g/mol. Its IUPAC name is [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
PubChem CID46854800
Molecular FormulaC37H46O14
Molecular Weight714.76 g/mol
Exact Mass714.29
IUPAC Name[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
SMILESC=C(C)[C@@]1(OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3/t18-,19+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+/m0/s1
InChIKeyLBHUCMJWTBGOHY-WWWIWWQGSA-N
XLogP3.01
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate with MolForge

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Related Compounds

[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,10-diacetyloxy-12,15-dibenzoyloxy-6,9-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
CID 162957483
(3,7-diacetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-19-yl) benzoate
CID 162908751
[(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,17S,19R)-3-acetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-19-phenylmethoxy-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-7-yl] acetate
CID 86576333
[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
CID 86576332
[(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate
CID 162822791
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 14828967
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate
CID 23255277
(5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl)methyl benzoate
CID 163047630
[(1R,2S,4R,5S,6S,7S,8S,10R,11R,12R,14R,15R)-5,6-dihydroxy-4-(hydroxymethyl)-14,15-dimethoxy-8,12-dimethyl-11-phenoxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-7-yl] benzoate
CID 155170530
[(1R)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl] benzoate
CID 167697090

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate?
The IUPAC name of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate (CID 46854800) is [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate.
What is the SMILES notation for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate?
The canonical SMILES for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate is C=C(C)[C@@]1(OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate?
The InChIKey is LBHUCMJWTBGOHY-WWWIWWQGSA-N. The full InChI is InChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3/t18-,19+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+/m0/s1.
What are the key properties of [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate?
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate has a molecular weight of 714.76 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate is sourced from PubChem (CID 46854800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).