(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

C20H26O5 — CID 15489003

IUPAC(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
SMILESC[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H26O5/c1-12-7-9-20(3)14(17(22)23)5-4-6-15(20)19(12,2)10-8-13-11-16(21)25-18(13)24/h4-6,11-12,15,18,24H,7-10H2,1-3H3,(H,22,23)/t12-,15-,18?,19+,20-/m0/s1
InChIKeyITETYEPZHSFHJL-AQQSMZQUSA-N
MW346.42 g/mol
LogP3.21
Rot. Bonds4

About (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

(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 (PubChem CID 15489003) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15489003
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESC[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C20H26O5/c1-12-7-9-20(3)14(17(22)23)5-4-6-15(20)19(12,2)10-8-13-11-16(21)25-18(13)24/h4-6,11-12,15,18,24H,7-10H2,1-3H3,(H,22,23)/t12-,15-,18?,19+,20-/m0/s1
InChIKeyITETYEPZHSFHJL-AQQSMZQUSA-N
XLogP3.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
(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
(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
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
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
(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
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
(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
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
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCC1=CC(=O)OC1O.
What is the InChIKey of (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?
The InChIKey is ITETYEPZHSFHJL-AQQSMZQUSA-N. The full InChI is InChI=1S/C20H26O5/c1-12-7-9-20(3)14(17(22)23)5-4-6-15(20)19(12,2)10-8-13-11-16(21)25-18(13)24/h4-6,11-12,15,18,24H,7-10H2,1-3H3,(H,22,23)/t12-,15-,18?,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15489003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).