(2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one

C18H26O4 — CID 162893498

IUPAC(2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)C[C@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2C)C(=O)O1
InChIInChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3/t12-,15+,16+,18-/m1/s1
InChIKeyZBNCCHSTFXTEQU-BLBBIFAFSA-N
MW306.40 g/mol
LogP2.95
Rot. Bonds5

About (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one

(2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one (PubChem CID 162893498) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one
PubChem CID162893498
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)C[C@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2C)C(=O)O1
InChIInChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3/t12-,15+,16+,18-/m1/s1
InChIKeyZBNCCHSTFXTEQU-BLBBIFAFSA-N
XLogP2.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one with MolForge

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CID 13818684
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4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 23757050

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one?
The IUPAC name of (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one (CID 162893498) is (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one?
The canonical SMILES for (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one is CC(=O)C[C@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2C)C(=O)O1.
What is the InChIKey of (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one?
The InChIKey is ZBNCCHSTFXTEQU-BLBBIFAFSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3/t12-,15+,16+,18-/m1/s1.
What are the key properties of (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one?
(2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one has a molecular weight of 306.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(1S,4R,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one is sourced from PubChem (CID 162893498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).