(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

C25H38O5 — CID 71595571

IUPAC(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
SMILESC/C(=C\CCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C25H38O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,17,20-21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t17?,20?,21-,23-,24+/m1/s1
InChIKeyOXJGBHHADSYCSD-SQFCQTOPSA-N
MW418.57 g/mol
LogP4.79
Rot. Bonds7

About (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

(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 (PubChem CID 71595571) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71595571
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(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
SMILESC/C(=C\CCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C25H38O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,17,20-21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t17?,20?,21-,23-,24+/m1/s1
InChIKeyOXJGBHHADSYCSD-SQFCQTOPSA-N
XLogP4.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
(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
(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
3,3-dimethyl-2-[(Z)-3-methylhex-3-enyl]cyclopentan-1-ol;propane
CID 142946638
(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
[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate
CID 162890606
(2R)-3-[(2S)-5-[2-[(1aR,4aS,5R,6R,8aR)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 162865110
(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
CID 142322386
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
3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane
CID 10708525
5-methyl-5-[2-(2,2,6-trimethylcyclohexyl)ethyl]oxolan-2-one
CID 177002568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\CCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O)CCC1C(C)CCCC1(C)C.
What is the InChIKey of (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?
The InChIKey is OXJGBHHADSYCSD-SQFCQTOPSA-N. The full InChI is InChI=1S/C25H38O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,17,20-21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t17?,20?,21-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.57 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71595571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).