(2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid

C24H32O6 — CID 132837508

IUPAC(2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)[C@@H](C)[C@@H](O)/C=C/C=C/C(=O)O)[C@@H]2C
InChIInChI=1S/C24H32O6/c1-14(2)18-13-24(5)16(4)21(11-10-17(24)12-20(18)26)30-23(29)15(3)19(25)8-6-7-9-22(27)28/h6-9,12,15-16,18-19,21,25H,1,10-11,13H2,2-5H3,(H,27,28)/b8-6+,9-7+/t15-,16-,18-,19-,21+,24+/m0/s1
InChIKeyMMWCHIIGAIJQMV-DHCANEKFSA-N
MW416.51 g/mol
LogP3.62
Rot. Bonds7

About (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid

(2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid (PubChem CID 132837508) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid
PubChem CID132837508
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)[C@@H](C)[C@@H](O)/C=C/C=C/C(=O)O)[C@@H]2C
InChIInChI=1S/C24H32O6/c1-14(2)18-13-24(5)16(4)21(11-10-17(24)12-20(18)26)30-23(29)15(3)19(25)8-6-7-9-22(27)28/h6-9,12,15-16,18-19,21,25H,1,10-11,13H2,2-5H3,(H,27,28)/b8-6+,9-7+/t15-,16-,18-,19-,21+,24+/m0/s1
InChIKeyMMWCHIIGAIJQMV-DHCANEKFSA-N
XLogP3.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid (CID 132837508) is (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)[C@@H](C)[C@@H](O)/C=C/C=C/C(=O)O)[C@@H]2C.
What is the InChIKey of (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid?
The InChIKey is MMWCHIIGAIJQMV-DHCANEKFSA-N. The full InChI is InChI=1S/C24H32O6/c1-14(2)18-13-24(5)16(4)21(11-10-17(24)12-20(18)26)30-23(29)15(3)19(25)8-6-7-9-22(27)28/h6-9,12,15-16,18-19,21,25H,1,10-11,13H2,2-5H3,(H,27,28)/b8-6+,9-7+/t15-,16-,18-,19-,21+,24+/m0/s1.
What are the key properties of (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid?
(2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid has a molecular weight of 416.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,7S)-8-[[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl]oxy]-6-hydroxy-7-methyl-8-oxoocta-2,4-dienoic acid is sourced from PubChem (CID 132837508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).