2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one

C20H28O5 — CID 74317234

IUPAC2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
SMILESCC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H28O5/c1-12-10-14(21)16-18(2,3)7-5-8-19(16,4)20(12,24)9-6-13-11-15(22)25-17(13)23/h10-11,16-17,23-24H,5-9H2,1-4H3
InChIKeySWRUTHSBWJVLGR-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.66
Rot. Bonds3

About 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one

2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one (PubChem CID 74317234) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
PubChem CID74317234
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
SMILESCC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H28O5/c1-12-10-14(21)16-18(2,3)7-5-8-19(16,4)20(12,24)9-6-13-11-15(22)25-17(13)23/h10-11,16-17,23-24H,5-9H2,1-4H3
InChIKeySWRUTHSBWJVLGR-UHFFFAOYSA-N
XLogP2.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 24795706
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 162936555
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 163051536
(2S)-3-[2-[(1R,2R,4aR,5R,6S,7S,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 124870895
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 101445552
(2S)-3-[2-[(1S,2R,4aR,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352023
(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
CID 51692904

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one (CID 74317234) is 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one is CC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CCC1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one?
The InChIKey is SWRUTHSBWJVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-10-14(21)16-18(2,3)7-5-8-19(16,4)20(12,24)9-6-13-11-15(22)25-17(13)23/h10-11,16-17,23-24H,5-9H2,1-4H3.
What are the key properties of 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one?
2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one has a molecular weight of 348.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-(1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 74317234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).