[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate

C25H36O7 — CID 125357671

IUPAC[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC
InChIInChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/b15-9-/t17-,20+,21-,23-,25+/m1/s1
InChIKeyJOMAEHBZUXNYRX-JRONWTMHSA-N
MW448.56 g/mol
LogP4.16
Rot. Bonds6

About [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate

[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate (PubChem CID 125357671) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
PubChem CID125357671
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC
InChIInChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/b15-9-/t17-,20+,21-,23-,25+/m1/s1
InChIKeyJOMAEHBZUXNYRX-JRONWTMHSA-N
XLogP4.16
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate (CID 125357671) is [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC.
What is the InChIKey of [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is JOMAEHBZUXNYRX-JRONWTMHSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/b15-9-/t17-,20+,21-,23-,25+/m1/s1.
What are the key properties of [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate?
[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 448.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 125357671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).