8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid

C20H28O5 — CID 14707547

IUPAC8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
SMILESCC1=CCCC2C1(C(=O)O)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H28O5/c1-12-7-10-20(18(23)24)13(2)5-4-6-15(20)19(12,3)9-8-14-11-16(21)25-17(14)22/h5,11-12,15,17,22H,4,6-10H2,1-3H3,(H,23,24)
InChIKeySGZSEXKHICPUPC-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.43
Rot. Bonds4

About 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid

8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid (PubChem CID 14707547) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
PubChem CID14707547
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
SMILESCC1=CCCC2C1(C(=O)O)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H28O5/c1-12-7-10-20(18(23)24)13(2)5-4-6-15(20)19(12,3)9-8-14-11-16(21)25-17(14)22/h5,11-12,15,17,22H,4,6-10H2,1-3H3,(H,23,24)
InChIKeySGZSEXKHICPUPC-UHFFFAOYSA-N
XLogP3.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(4aR,5S,6S,8S,8aR)-8-hydroxy-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 51694037
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
(2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162984767
(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
(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
(4aS,5R,6S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 15489003
(2R)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 23243376
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 95790231
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117
(4aS,7R,8R,8aS)-8-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163190030

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid?
The IUPAC name of 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid (CID 14707547) is 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid.
What is the SMILES notation for 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid?
The canonical SMILES for 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid is CC1=CCCC2C1(C(=O)O)CCC(C)C2(C)CCC1=CC(=O)OC1O.
What is the InChIKey of 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid?
The InChIKey is SGZSEXKHICPUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-7-10-20(18(23)24)13(2)5-4-6-15(20)19(12,3)9-8-14-11-16(21)25-17(14)22/h5,11-12,15,17,22H,4,6-10H2,1-3H3,(H,23,24).
What are the key properties of 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid?
8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid is sourced from PubChem (CID 14707547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).