[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate

C27H38O6 — CID 163188444

IUPAC[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
SMILESC=C(C)[C@]1(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3OC(C)=O)O[C@@H]2O)CCC[C@@H]1C
InChIInChI=1S/C27H38O6/c1-17(2)27(14-7-9-19(27)4)15-13-18(3)8-6-10-21-11-12-23(32-25(21)30)22-16-24(29)33-26(22)31-20(5)28/h8,11,16,19,23,25-26,30H,1,6-7,9-10,12-15H2,2-5H3/b18-8+/t19-,23+,25-,26+,27+/m0/s1
InChIKeyXHZRTBPTEWIFSK-PHYBXUPTSA-N
MW458.60 g/mol
LogP5.28
Rot. Bonds9

About [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate

[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate (PubChem CID 163188444) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
PubChem CID163188444
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
SMILESC=C(C)[C@]1(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3OC(C)=O)O[C@@H]2O)CCC[C@@H]1C
InChIInChI=1S/C27H38O6/c1-17(2)27(14-7-9-19(27)4)15-13-18(3)8-6-10-21-11-12-23(32-25(21)30)22-16-24(29)33-26(22)31-20(5)28/h8,11,16,19,23,25-26,30H,1,6-7,9-10,12-15H2,2-5H3/b18-8+/t19-,23+,25-,26+,27+/m0/s1
InChIKeyXHZRTBPTEWIFSK-PHYBXUPTSA-N
XLogP5.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,2,6-trimethylcyclohexyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 71595571
2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]oct-5-enal
CID 162915373
2-hydroxy-3-[6-hydroxy-5-[(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 10363757
(2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
CID 163029455
3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 11014488
(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
CID 163046071
(4R)-4-[(2R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]oxolan-2-one
CID 15742629
3-[2-[(1S,2R,5S,8aS)-1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 10000234
[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
CID 163058078
(2R)-2-hydroxy-3-[(1R)-1-hydroxy-2-[1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 134836350
(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 54587115
[5-acetyloxy-4-[1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl] acetate
CID 23427973

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
The IUPAC name of [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate (CID 163188444) is [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate.
What is the SMILES notation for [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
The canonical SMILES for [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate is C=C(C)[C@]1(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3OC(C)=O)O[C@@H]2O)CCC[C@@H]1C.
What is the InChIKey of [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
The InChIKey is XHZRTBPTEWIFSK-PHYBXUPTSA-N. The full InChI is InChI=1S/C27H38O6/c1-17(2)27(14-7-9-19(27)4)15-13-18(3)8-6-10-21-11-12-23(32-25(21)30)22-16-24(29)33-26(22)31-20(5)28/h8,11,16,19,23,25-26,30H,1,6-7,9-10,12-15H2,2-5H3/b18-8+/t19-,23+,25-,26+,27+/m0/s1.
What are the key properties of [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate is sourced from PubChem (CID 163188444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).