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

C29H40O6 — CID 78160017

IUPAC(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
SMILESCCOC1C2C(CCC3(C)C(O)C4C(OC(=O)c5ccccc5)C(C)CC4(O)C(=O)C13C)C2(C)C
InChIInChI=1S/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3
InChIKeyXSRBDRDDYZWSTJ-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.03
Rot. Bonds4

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

(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate (PubChem CID 78160017) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate.

Molecular Properties

Compound Name(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
PubChem CID78160017
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
SMILESCCOC1C2C(CCC3(C)C(O)C4C(OC(=O)c5ccccc5)C(C)CC4(O)C(=O)C13C)C2(C)C
InChIInChI=1S/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3
InChIKeyXSRBDRDDYZWSTJ-UHFFFAOYSA-N
XLogP4.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
CID 162953159
[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate
CID 102359568
[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
CID 71725861
[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
CID 53355692
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 134731880
[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 10054505
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 163035949
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652
[(1S,2R,3R,4S,5R,7S,8R,9S,10S,14R)-2,8,14-triacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
The IUPAC name of (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate (CID 78160017) is (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate.
What is the SMILES notation for (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
The canonical SMILES for (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate is CCOC1C2C(CCC3(C)C(O)C4C(OC(=O)c5ccccc5)C(C)CC4(O)C(=O)C13C)C2(C)C.
What is the InChIKey of (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
The InChIKey is XSRBDRDDYZWSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3.
What are the key properties of (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate?
(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate has a molecular weight of 484.63 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate is sourced from PubChem (CID 78160017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).