[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate

C26H36O9 — CID 15403317

IUPAC[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@](C=O)(CO)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)C(=O)C[C@@H]1C2(C)C
InChIInChI=1S/C26H36O9/c1-13-18(32)10-17-20(33-14(2)29)22-25(7,8-9-26(22,11-27)12-28)23(35-16(4)31)21(34-15(3)30)19(13)24(17,5)6/h11,17,20-23,28H,8-10,12H2,1-7H3/t17-,20+,21+,22-,23-,25+,26+/m0/s1
InChIKeyGBAYPZFPNUESER-UMXGCZPUSA-N
MW492.57 g/mol
LogP2.32
Rot. Bonds5

About [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate

[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate (PubChem CID 15403317) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate
PubChem CID15403317
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@](C=O)(CO)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)C(=O)C[C@@H]1C2(C)C
InChIInChI=1S/C26H36O9/c1-13-18(32)10-17-20(33-14(2)29)22-25(7,8-9-26(22,11-27)12-28)23(35-16(4)31)21(34-15(3)30)19(13)24(17,5)6/h11,17,20-23,28H,8-10,12H2,1-7H3/t17-,20+,21+,22-,23-,25+,26+/m0/s1
InChIKeyGBAYPZFPNUESER-UMXGCZPUSA-N
XLogP2.32
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate with MolForge

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Related Compounds

[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-[tert-butyl(dimethyl)silyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
CID 10995639
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 15378568
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10973989
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate
CID 102392440
[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
CID 5319507
[(1'R,2S,2'R,3'R,5'S,8'S,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
CID 163005712
(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 101423025
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate?
The IUPAC name of [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate (CID 15403317) is [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate?
The canonical SMILES for [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate is CC(=O)O[C@H]1[C@@H]2[C@](C=O)(CO)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)C(=O)C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate?
The InChIKey is GBAYPZFPNUESER-UMXGCZPUSA-N. The full InChI is InChI=1S/C26H36O9/c1-13-18(32)10-17-20(33-14(2)29)22-25(7,8-9-26(22,11-27)12-28)23(35-16(4)31)21(34-15(3)30)19(13)24(17,5)6/h11,17,20-23,28H,8-10,12H2,1-7H3/t17-,20+,21+,22-,23-,25+,26+/m0/s1.
What are the key properties of [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate?
[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate has a molecular weight of 492.57 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate is sourced from PubChem (CID 15403317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).