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

C22H30O4 — CID 154809282

IUPAC[(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate
SMILESCC1=CC(O)C(C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)CC(C)=CCC1
InChIInChI=1S/C22H30O4/c1-14(2)21-19(24)12-15(3)6-5-7-16(4)13-20(21)26-22(25)17-8-10-18(23)11-9-17/h7-12,14,19-21,23-24H,5-6,13H2,1-4H3/t19?,20-,21?/m0/s1
InChIKeyXUVXBQLHPFQADG-KBWCOIMZSA-N
MW358.48 g/mol
LogP4.63
Rot. Bonds3

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

[(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate (PubChem CID 154809282) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate
PubChem CID154809282
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate
SMILESCC1=CC(O)C(C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)CC(C)=CCC1
InChIInChI=1S/C22H30O4/c1-14(2)21-19(24)12-15(3)6-5-7-16(4)13-20(21)26-22(25)17-8-10-18(23)11-9-17/h7-12,14,19-21,23-24H,5-6,13H2,1-4H3/t19?,20-,21?/m0/s1
InChIKeyXUVXBQLHPFQADG-KBWCOIMZSA-N
XLogP4.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
2-[(1R,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl]oxy-1-(4-hydroxyphenyl)ethanone
CID 7761417
[(1R,2S,4R,10R)-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 4-hydroxybenzoate
CID 163039269
[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
CID 15385947
[(1R,2R,3R,4R,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-hydroxy-4-methoxybenzoate
CID 163018285
[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 14396665
[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162901065
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate
CID 141431296
[(1R,2R,3R,4S,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 129445516
[(1S,2R,3S,4R,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 18397966

Frequently Asked Questions

What is the IUPAC name of [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate?
The IUPAC name of [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate (CID 154809282) is [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate?
The canonical SMILES for [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate is CC1=CC(O)C(C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)CC(C)=CCC1.
What is the InChIKey of [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate?
The InChIKey is XUVXBQLHPFQADG-KBWCOIMZSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(2)21-19(24)12-15(3)6-5-7-16(4)13-20(21)26-22(25)17-8-10-18(23)11-9-17/h7-12,14,19-21,23-24H,5-6,13H2,1-4H3/t19?,20-,21?/m0/s1.
What are the key properties of [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate?
[(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate has a molecular weight of 358.48 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxybenzoate is sourced from PubChem (CID 154809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).