[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate

C28H38O8 — CID 46856029

IUPAC[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate
SMILESCCCC(=O)O[C@]1(C)Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H]1C
InChIInChI=1S/C28H38O8/c1-10-11-21(29)36-28(3)15-18-14-20(31-5)25(33-7)27(35-9)23(18)22-17(12-16(28)2)13-19(30-4)24(32-6)26(22)34-8/h13-14,16H,10-12,15H2,1-9H3/t16-,28-/m1/s1
InChIKeyOEQPSAFLRQDIBF-WVDZOPJMSA-N
MW502.60 g/mol
LogP5.24
Rot. Bonds9

About [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate

[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate (PubChem CID 46856029) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate.

Molecular Properties

Compound Name[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate
PubChem CID46856029
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate
SMILESCCCC(=O)O[C@]1(C)Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H]1C
InChIInChI=1S/C28H38O8/c1-10-11-21(29)36-28(3)15-18-14-20(31-5)25(33-7)27(35-9)23(18)22-17(12-16(28)2)13-19(30-4)24(32-6)26(22)34-8/h13-14,16H,10-12,15H2,1-9H3/t16-,28-/m1/s1
InChIKeyOEQPSAFLRQDIBF-WVDZOPJMSA-N
XLogP5.24
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 10455507
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 38988908
3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 14214005
(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 5317812
[(9S,10S)-10-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
CID 163190664
[(9R,10R)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 162898758
(9R)-3,4,5,14,15,16-hexamethoxy-9-methyl-10-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 100958787
(10R)-3,4,5,14,15,16-hexamethoxy-10-methyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-one
CID 102106602
[(9S,10R)-9,10-dihydroxy-3,5,14,15,16-pentamethoxy-9,10-dimethyl-4-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate
CID 10254399
(9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
CID 78385158
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
[(8S)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 171318126

Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate?
The IUPAC name of [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate (CID 46856029) is [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate.
What is the SMILES notation for [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate?
The canonical SMILES for [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate is CCCC(=O)O[C@]1(C)Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H]1C.
What is the InChIKey of [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate?
The InChIKey is OEQPSAFLRQDIBF-WVDZOPJMSA-N. The full InChI is InChI=1S/C28H38O8/c1-10-11-21(29)36-28(3)15-18-14-20(31-5)25(33-7)27(35-9)23(18)22-17(12-16(28)2)13-19(30-4)24(32-6)26(22)34-8/h13-14,16H,10-12,15H2,1-9H3/t16-,28-/m1/s1.
What are the key properties of [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate?
[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate has a molecular weight of 502.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate is sourced from PubChem (CID 46856029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).