(11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate

C31H34O10 — CID 162842820

IUPAC(11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
SMILESCOc1cc2c(c(O)c1OC)-c1c(cc(O)c(OC)c1OC)C(OC(C)=O)C(C)C(C)C2OC(=O)c1ccccc1
InChIInChI=1S/C31H34O10/c1-15-16(2)27(41-31(35)18-11-9-8-10-12-18)20-14-22(36-4)29(38-6)25(34)23(20)24-19(26(15)40-17(3)32)13-21(33)28(37-5)30(24)39-7/h8-16,26-27,33-34H,1-7H3
InChIKeyVQERRHIMELCMLQ-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.59
Rot. Bonds7

About (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate

(11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate (PubChem CID 162842820) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate.

Molecular Properties

Compound Name(11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
PubChem CID162842820
Molecular FormulaC31H34O10
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name(11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
SMILESCOc1cc2c(c(O)c1OC)-c1c(cc(O)c(OC)c1OC)C(OC(C)=O)C(C)C(C)C2OC(=O)c1ccccc1
InChIInChI=1S/C31H34O10/c1-15-16(2)27(41-31(35)18-11-9-8-10-12-18)20-14-22(36-4)29(38-6)25(34)23(20)24-19(26(15)40-17(3)32)13-21(33)28(37-5)30(24)39-7/h8-16,26-27,33-34H,1-7H3
InChIKeyVQERRHIMELCMLQ-UHFFFAOYSA-N
XLogP5.59
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
The IUPAC name of (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate (CID 162842820) is (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate.
What is the SMILES notation for (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
The canonical SMILES for (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate is COc1cc2c(c(O)c1OC)-c1c(cc(O)c(OC)c1OC)C(OC(C)=O)C(C)C(C)C2OC(=O)c1ccccc1.
What is the InChIKey of (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
The InChIKey is VQERRHIMELCMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O10/c1-15-16(2)27(41-31(35)18-11-9-8-10-12-18)20-14-22(36-4)29(38-6)25(34)23(20)24-19(26(15)40-17(3)32)13-21(33)28(37-5)30(24)39-7/h8-16,26-27,33-34H,1-7H3.
What are the key properties of (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate?
(11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate has a molecular weight of 566.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-3,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate is sourced from PubChem (CID 162842820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).