[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate

C23H32O5 — CID 21139297

IUPAC[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C/[C@H](O)[C@H]2C(C)C)ccc1O
InChIInChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/b15-11+,16-8-/t19-,21+,22+/m0/s1
InChIKeyOLJDCWYDXLXFJK-OEDMTAIMSA-N
MW388.50 g/mol
LogP4.64
Rot. Bonds4

About [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate

[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 21139297) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID21139297
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C/[C@H](O)[C@H]2C(C)C)ccc1O
InChIInChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/b15-11+,16-8-/t19-,21+,22+/m0/s1
InChIKeyOLJDCWYDXLXFJK-OEDMTAIMSA-N
XLogP4.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate (CID 21139297) is [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C/[C@H](O)[C@H]2C(C)C)ccc1O.
What is the InChIKey of [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
The InChIKey is OLJDCWYDXLXFJK-OEDMTAIMSA-N. The full InChI is InChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/b15-11+,16-8-/t19-,21+,22+/m0/s1.
What are the key properties of [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 388.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 21139297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).