[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate

C31H46O8 — CID 163039384

IUPAC[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
SMILESC=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@H]([C@@H](OC(=O)[C@H](C)CC)[C@H]12)C3(C)C
InChIInChI=1S/C31H46O8/c1-11-16(2)29(35)39-28-22-13-12-17(3)26(30(22,8)9)24(37-20(6)33)15-31(10)25(38-21(7)34)14-23(36-19(5)32)18(4)27(28)31/h16,22-25,27-28H,4,11-15H2,1-3,5-10H3/t16-,22-,23+,24+,25+,27+,28-,31-/m1/s1
InChIKeyCHMYZBJEIMOLSS-CSAVQNKWSA-N
MW546.70 g/mol
LogP5.48
Rot. Bonds6

About [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate

[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate (PubChem CID 163039384) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
PubChem CID163039384
Molecular FormulaC31H46O8
Molecular Weight546.70 g/mol
Exact Mass546.32
IUPAC Name[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
SMILESC=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@H]([C@@H](OC(=O)[C@H](C)CC)[C@H]12)C3(C)C
InChIInChI=1S/C31H46O8/c1-11-16(2)29(35)39-28-22-13-12-17(3)26(30(22,8)9)24(37-20(6)33)15-31(10)25(38-21(7)34)14-23(36-19(5)32)18(4)27(28)31/h16,22-25,27-28H,4,11-15H2,1-3,5-10H3/t16-,22-,23+,24+,25+,27+,28-,31-/m1/s1
InChIKeyCHMYZBJEIMOLSS-CSAVQNKWSA-N
XLogP5.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
CID 162835885
[(1S,2S,3R,5S,7S,8S,10S,14S)-2,5,10-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate
CID 11387633
[(1R,2R,3S,5S,8S,10S,13S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 139031018
[(1S,3S,5S,8S,10S,14S)-5,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methyl-3-oxobutanoate
CID 102348625
(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate
CID 162951526
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
CID 122232898
(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
[(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
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
(8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 22239693

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate (CID 163039384) is [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate is C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@H]([C@@H](OC(=O)[C@H](C)CC)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
The InChIKey is CHMYZBJEIMOLSS-CSAVQNKWSA-N. The full InChI is InChI=1S/C31H46O8/c1-11-16(2)29(35)39-28-22-13-12-17(3)26(30(22,8)9)24(37-20(6)33)15-31(10)25(38-21(7)34)14-23(36-19(5)32)18(4)27(28)31/h16,22-25,27-28H,4,11-15H2,1-3,5-10H3/t16-,22-,23+,24+,25+,27+,28-,31-/m1/s1.
What are the key properties of [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate has a molecular weight of 546.70 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163039384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).