[(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

C25H32O9 — CID 10254399

IUPAC[(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
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC(C)=O)c1OC)C[C@](C)(O)[C@](C)(O)C2
InChIInChI=1S/C25H32O9/c1-13(26)34-21-17(30-5)10-15-12-25(3,28)24(2,27)11-14-9-16(29-4)20(31-6)22(32-7)18(14)19(15)23(21)33-8/h9-10,27-28H,11-12H2,1-8H3/t24-,25+/m1/s1
InChIKeyWNAHCIORILMCNL-RPBOFIJWSA-N
MW476.52 g/mol
LogP2.92
Rot. Bonds6

About [(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

[(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 (PubChem CID 10254399) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10254399
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name[(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
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC(C)=O)c1OC)C[C@](C)(O)[C@](C)(O)C2
InChIInChI=1S/C25H32O9/c1-13(26)34-21-17(30-5)10-15-12-25(3,28)24(2,27)11-14-9-16(29-4)20(31-6)22(32-7)18(14)19(15)23(21)33-8/h9-10,27-28H,11-12H2,1-8H3/t24-,25+/m1/s1
InChIKeyWNAHCIORILMCNL-RPBOFIJWSA-N
XLogP2.92
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(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)-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
[(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
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
[(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
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
CID 86074646
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
3,4,5,19-tetramethoxy-9-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
CID 10408788

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC(C)=O)c1OC)C[C@](C)(O)[C@](C)(O)C2.
What is the InChIKey of [(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?
The InChIKey is WNAHCIORILMCNL-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H32O9/c1-13(26)34-21-17(30-5)10-15-12-25(3,28)24(2,27)11-14-9-16(29-4)20(31-6)22(32-7)18(14)19(15)23(21)33-8/h9-10,27-28H,11-12H2,1-8H3/t24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 476.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10254399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).