[2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate

C28H36O7 — CID 172824356

IUPAC[2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COC(=O)c2ccccc2O)[C@]2(C)CC[C@@H](C)[C@@]3(CCC(=O)[C@@H]23)C[C@@H]1O
InChIInChI=1S/C28H36O7/c1-5-26(3)15-22(35-23(32)16-34-25(33)18-8-6-7-9-19(18)29)27(4)12-10-17(2)28(14-21(26)31)13-11-20(30)24(27)28/h5-9,17,21-22,24,29,31H,1,10-16H2,2-4H3/t17-,21+,22-,24+,26-,27+,28-/m1/s1
InChIKeyUQUKTPQJCAAJJB-QCOQQPMASA-N
MW484.59 g/mol
LogP4.21
Rot. Bonds5

About [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate

[2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 172824356) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID172824356
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name[2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COC(=O)c2ccccc2O)[C@]2(C)CC[C@@H](C)[C@@]3(CCC(=O)[C@@H]23)C[C@@H]1O
InChIInChI=1S/C28H36O7/c1-5-26(3)15-22(35-23(32)16-34-25(33)18-8-6-7-9-19(18)29)27(4)12-10-17(2)28(14-21(26)31)13-11-20(30)24(27)28/h5-9,17,21-22,24,29,31H,1,10-16H2,2-4H3/t17-,21+,22-,24+,26-,27+,28-/m1/s1
InChIKeyUQUKTPQJCAAJJB-QCOQQPMASA-N
XLogP4.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate with MolForge

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[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 2-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate (CID 172824356) is [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate is C=C[C@]1(C)C[C@@H](OC(=O)COC(=O)c2ccccc2O)[C@]2(C)CC[C@@H](C)[C@@]3(CCC(=O)[C@@H]23)C[C@@H]1O.
What is the InChIKey of [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is UQUKTPQJCAAJJB-QCOQQPMASA-N. The full InChI is InChI=1S/C28H36O7/c1-5-26(3)15-22(35-23(32)16-34-25(33)18-8-6-7-9-19(18)29)27(4)12-10-17(2)28(14-21(26)31)13-11-20(30)24(27)28/h5-9,17,21-22,24,29,31H,1,10-16H2,2-4H3/t17-,21+,22-,24+,26-,27+,28-/m1/s1.
What are the key properties of [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate?
[2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 484.59 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-4,7,12-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 172824356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).