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

C23H32O4 — CID 7761417

IUPAC2-[(1R,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl]oxy-1-(4-hydroxyphenyl)ethanone
SMILESC/C1=C\[C@H](O)[C@H](C(C)C)[C@H](OCC(=O)c2ccc(O)cc2)C/C(C)=C/CC1
InChIInChI=1S/C23H32O4/c1-15(2)23-20(25)12-16(3)6-5-7-17(4)13-22(23)27-14-21(26)18-8-10-19(24)11-9-18/h7-12,15,20,22-25H,5-6,13-14H2,1-4H3/b16-12+,17-7+/t20-,22+,23-/m0/s1
InChIKeyHDAGALPNSCGMSL-DAHLUULSSA-N
MW372.51 g/mol
LogP4.67
Rot. Bonds5

About 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

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 (PubChem CID 7761417) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1R,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl]oxy-1-(4-hydroxyphenyl)ethanone
PubChem CID7761417
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-[(1R,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl]oxy-1-(4-hydroxyphenyl)ethanone
SMILESC/C1=C\[C@H](O)[C@H](C(C)C)[C@H](OCC(=O)c2ccc(O)cc2)C/C(C)=C/CC1
InChIInChI=1S/C23H32O4/c1-15(2)23-20(25)12-16(3)6-5-7-17(4)13-22(23)27-14-21(26)18-8-10-19(24)11-9-18/h7-12,15,20,22-25H,5-6,13-14H2,1-4H3/b16-12+,17-7+/t20-,22+,23-/m0/s1
InChIKeyHDAGALPNSCGMSL-DAHLUULSSA-N
XLogP4.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C1=C\[C@H](O)[C@H](C(C)C)[C@H](OCC(=O)c2ccc(O)cc2)C/C(C)=C/CC1.
What is the InChIKey of 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?
The InChIKey is HDAGALPNSCGMSL-DAHLUULSSA-N. The full InChI is InChI=1S/C23H32O4/c1-15(2)23-20(25)12-16(3)6-5-7-17(4)13-22(23)27-14-21(26)18-8-10-19(24)11-9-18/h7-12,15,20,22-25H,5-6,13-14H2,1-4H3/b16-12+,17-7+/t20-,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 372.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7761417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).