(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate

C30H40O7 — CID 162912901

IUPAC(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
SMILESCOC1C2C(CCC3(C)C(O)C4C(OC(C)=O)C(C)CC4(OC(=O)c4ccccc4)C(=O)C13C)C2(C)C
InChIInChI=1S/C30H40O7/c1-16-15-30(37-25(33)18-11-9-8-10-12-18)21(22(16)36-17(2)31)23(32)28(5)14-13-19-20(27(19,3)4)24(35-7)29(28,6)26(30)34/h8-12,16,19-24,32H,13-15H2,1-7H3
InChIKeyJSMFPZQTMCUHQU-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.21
Rot. Bonds4

About (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate

(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate (PubChem CID 162912901) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate.

Molecular Properties

Compound Name(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
PubChem CID162912901
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
SMILESCOC1C2C(CCC3(C)C(O)C4C(OC(C)=O)C(C)CC4(OC(=O)c4ccccc4)C(=O)C13C)C2(C)C
InChIInChI=1S/C30H40O7/c1-16-15-30(37-25(33)18-11-9-8-10-12-18)21(22(16)36-17(2)31)23(32)28(5)14-13-19-20(27(19,3)4)24(35-7)29(28,6)26(30)34/h8-12,16,19-24,32H,13-15H2,1-7H3
InChIKeyJSMFPZQTMCUHQU-UHFFFAOYSA-N
XLogP4.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
The IUPAC name of (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate (CID 162912901) is (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate.
What is the SMILES notation for (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
The canonical SMILES for (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate is COC1C2C(CCC3(C)C(O)C4C(OC(C)=O)C(C)CC4(OC(=O)c4ccccc4)C(=O)C13C)C2(C)C.
What is the InChIKey of (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
The InChIKey is JSMFPZQTMCUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O7/c1-16-15-30(37-25(33)18-11-9-8-10-12-18)21(22(16)36-17(2)31)23(32)28(5)14-13-19-20(27(19,3)4)24(35-7)29(28,6)26(30)34/h8-12,16,19-24,32H,13-15H2,1-7H3.
What are the key properties of (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate has a molecular weight of 512.64 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate is sourced from PubChem (CID 162912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).