[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate

C23H32O5 — CID 162894972

IUPAC[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H]2CC(C)=CCC[C@](C)(O)C=C[C@H]2C(C)C)ccc1O
InChIInChI=1S/C23H32O5/c1-15(2)18-10-12-23(4,26)11-6-7-16(3)13-20(18)28-22(25)17-8-9-19(24)21(14-17)27-5/h7-10,12,14-15,18,20,24,26H,6,11,13H2,1-5H3/t18-,20-,23-/m0/s1
InChIKeyAXMOKBGJJAVUOP-LEDOBFOHSA-N
MW388.50 g/mol
LogP4.64
Rot. Bonds4

About [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate

[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 162894972) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID162894972
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H]2CC(C)=CCC[C@](C)(O)C=C[C@H]2C(C)C)ccc1O
InChIInChI=1S/C23H32O5/c1-15(2)18-10-12-23(4,26)11-6-7-16(3)13-20(18)28-22(25)17-8-9-19(24)21(14-17)27-5/h7-10,12,14-15,18,20,24,26H,6,11,13H2,1-5H3/t18-,20-,23-/m0/s1
InChIKeyAXMOKBGJJAVUOP-LEDOBFOHSA-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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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
[(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
[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate
CID 71594139
(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
CID 162900243
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
[(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
[(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
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-hydroxy-3-methoxybenzoate
CID 162970171

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate (CID 162894972) is [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@](C)(O)C=C[C@H]2C(C)C)ccc1O.
What is the InChIKey of [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
The InChIKey is AXMOKBGJJAVUOP-LEDOBFOHSA-N. The full InChI is InChI=1S/C23H32O5/c1-15(2)18-10-12-23(4,26)11-6-7-16(3)13-20(18)28-22(25)17-8-9-19(24)21(14-17)27-5/h7-10,12,14-15,18,20,24,26H,6,11,13H2,1-5H3/t18-,20-,23-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate?
[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-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 [(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 162894972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).