[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate

C30H36O6 — CID 10163576

IUPAC[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2coc3ccccc3c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H36O6/c1-6-28(4)15-23(36-27(34)20-16-35-22-10-8-7-9-19(22)24(20)32)29(5)17(2)11-13-30(18(3)26(28)33)14-12-21(31)25(29)30/h6-10,16-18,23,25-26,33H,1,11-15H2,2-5H3/t17-,18+,23-,25?,26+,28-,29+,30?/m1/s1
InChIKeyOVLJCCIGYGXFKC-QYCPIFBPSA-N
MW492.61 g/mol
LogP5.31
Rot. Bonds3

About [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate

[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate (PubChem CID 10163576) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate
PubChem CID10163576
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2coc3ccccc3c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H36O6/c1-6-28(4)15-23(36-27(34)20-16-35-22-10-8-7-9-19(22)24(20)32)29(5)17(2)11-13-30(18(3)26(28)33)14-12-21(31)25(29)30/h6-10,16-18,23,25-26,33H,1,11-15H2,2-5H3/t17-,18+,23-,25?,26+,28-,29+,30?/m1/s1
InChIKeyOVLJCCIGYGXFKC-QYCPIFBPSA-N
XLogP5.31
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate (CID 10163576) is [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)c2coc3ccccc3c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate?
The InChIKey is OVLJCCIGYGXFKC-QYCPIFBPSA-N. The full InChI is InChI=1S/C30H36O6/c1-6-28(4)15-23(36-27(34)20-16-35-22-10-8-7-9-19(22)24(20)32)29(5)17(2)11-13-30(18(3)26(28)33)14-12-21(31)25(29)30/h6-10,16-18,23,25-26,33H,1,11-15H2,2-5H3/t17-,18+,23-,25?,26+,28-,29+,30?/m1/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate?
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate is sourced from PubChem (CID 10163576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).