2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C20H30O5 — CID 74317539

IUPAC2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1CC(O)C2(C)C(CO)=CCCC2C1(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H30O5/c1-12-9-16(22)20(3)14(11-21)5-4-6-15(20)19(12,2)8-7-13-10-17(23)25-18(13)24/h5,10,12,15-16,18,21-22,24H,4,6-9,11H2,1-3H3
InChIKeyANOAUERKWIARIN-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.31
Rot. Bonds4

About 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 74317539) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID74317539
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1CC(O)C2(C)C(CO)=CCCC2C1(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H30O5/c1-12-9-16(22)20(3)14(11-21)5-4-6-15(20)19(12,2)8-7-13-10-17(23)25-18(13)24/h5,10,12,15-16,18,21-22,24H,4,6-9,11H2,1-3H3
InChIKeyANOAUERKWIARIN-UHFFFAOYSA-N
XLogP2.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cacospongionolide B
CID 10386285
Cacospongionolide
CID 21774960
Cacospongionolide E
CID 23243376
(2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 44224156
6Alpha,8Alpha,23-Trihydroxy-Labd-13(14),17-Dien-16(R),19-Olide
CID 44157592
[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (Z)-2-methylbut-2-enoate
CID 155559021
(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 11185028
1beta,8alpha-Dihydroxyeremophila-7(11),9-dien-12,8-olide
CID 11357536
(4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 44575412
5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one
CID 71577918
Dysidiolide
CID 11269661
12-Epi-Deoxoscalarin
CID 10025733

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 74317539) is 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is CC1CC(O)C2(C)C(CO)=CCCC2C1(C)CCC1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is ANOAUERKWIARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-9-16(22)20(3)14(11-21)5-4-6-15(20)19(12,2)8-7-13-10-17(23)25-18(13)24/h5,10,12,15-16,18,21-22,24H,4,6-9,11H2,1-3H3.
What are the key properties of 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 74317539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).