[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

C24H30O5 — CID 15200476

IUPAC[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESC=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@@H]2C
InChIInChI=1S/C24H30O5/c1-6-16(2)9-7-8-10-22(27)29-20-12-11-19-13-21(26)24(28,17(3)14-25)15-23(19,5)18(20)4/h7-14,16,18,20,28H,3,6,15H2,1-2,4-5H3/b9-7+,10-8+/t16-,18-,20-,23+,24+/m0/s1
InChIKeyGIUVFWDLNFDKHT-PKSNHMFESA-N
MW398.50 g/mol
LogP3.65
Rot. Bonds7

About [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (PubChem CID 15200476) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
PubChem CID15200476
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESC=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@@H]2C
InChIInChI=1S/C24H30O5/c1-6-16(2)9-7-8-10-22(27)29-20-12-11-19-13-21(26)24(28,17(3)14-25)15-23(19,5)18(20)4/h7-14,16,18,20,28H,3,6,15H2,1-2,4-5H3/b9-7+,10-8+/t16-,18-,20-,23+,24+/m0/s1
InChIKeyGIUVFWDLNFDKHT-PKSNHMFESA-N
XLogP3.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The IUPAC name of [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (CID 15200476) is [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.
What is the SMILES notation for [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The canonical SMILES for [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@@H]2C.
What is the InChIKey of [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The InChIKey is GIUVFWDLNFDKHT-PKSNHMFESA-N. The full InChI is InChI=1S/C24H30O5/c1-6-16(2)9-7-8-10-22(27)29-20-12-11-19-13-21(26)24(28,17(3)14-25)15-23(19,5)18(20)4/h7-14,16,18,20,28H,3,6,15H2,1-2,4-5H3/b9-7+,10-8+/t16-,18-,20-,23+,24+/m0/s1.
What are the key properties of [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate has a molecular weight of 398.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 15200476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).