2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid

C23H32O4S — CID 25256852

IUPAC2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid
SMILESCC1=CCC[C@H]2[C@](C)(Cc3cc(O)c(SCC(=O)O)cc3O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C23H32O4S/c1-14-6-5-7-20-22(14,3)9-8-15(2)23(20,4)12-16-10-18(25)19(11-17(16)24)28-13-21(26)27/h6,10-11,15,20,24-25H,5,7-9,12-13H2,1-4H3,(H,26,27)/t15-,20+,22+,23+/m0/s1
InChIKeyXGHBCFVJTXAYHG-APQCTARYSA-N
MW404.57 g/mol
LogP5.62
Rot. Bonds5

About 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid

2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid (PubChem CID 25256852) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid
PubChem CID25256852
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Name2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid
SMILESCC1=CCC[C@H]2[C@](C)(Cc3cc(O)c(SCC(=O)O)cc3O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C23H32O4S/c1-14-6-5-7-20-22(14,3)9-8-15(2)23(20,4)12-16-10-18(25)19(11-17(16)24)28-13-21(26)27/h6,10-11,15,20,24-25H,5,7-9,12-13H2,1-4H3,(H,26,27)/t15-,20+,22+,23+/m0/s1
InChIKeyXGHBCFVJTXAYHG-APQCTARYSA-N
XLogP5.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid (CID 25256852) is 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid is CC1=CCC[C@H]2[C@](C)(Cc3cc(O)c(SCC(=O)O)cc3O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid?
The InChIKey is XGHBCFVJTXAYHG-APQCTARYSA-N. The full InChI is InChI=1S/C23H32O4S/c1-14-6-5-7-20-22(14,3)9-8-15(2)23(20,4)12-16-10-18(25)19(11-17(16)24)28-13-21(26)27/h6,10-11,15,20,24-25H,5,7-9,12-13H2,1-4H3,(H,26,27)/t15-,20+,22+,23+/m0/s1.
What are the key properties of 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid?
2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid has a molecular weight of 404.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid is sourced from PubChem (CID 25256852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).