[(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)-4,6-dimethylocta-2,4-dienoate

C25H32O5 — CID 139590020

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)-4,6-dimethylocta-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/[C@@H](C)CC)[C@@H]2C
InChIInChI=1S/C25H32O5/c1-7-16(2)12-17(3)8-11-23(28)30-21-10-9-20-13-22(27)25(29,18(4)14-26)15-24(20,6)19(21)5/h8-14,16,19,21,29H,4,7,15H2,1-3,5-6H3/b11-8+,17-12+/t16-,19-,21-,24+,25+/m0/s1
InChIKeyDPMXZAGDKLVQHB-SSTGVLRWSA-N
MW412.53 g/mol
LogP4.04
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)-4,6-dimethylocta-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)-4,6-dimethylocta-2,4-dienoate (PubChem CID 139590020) has the molecular formula C25H32O5 and a molecular weight of 412.53 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)-4,6-dimethylocta-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)-4,6-dimethylocta-2,4-dienoate
PubChem CID139590020
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
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)-4,6-dimethylocta-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/[C@@H](C)CC)[C@@H]2C
InChIInChI=1S/C25H32O5/c1-7-16(2)12-17(3)8-11-23(28)30-21-10-9-20-13-22(27)25(29,18(4)14-26)15-24(20,6)19(21)5/h8-14,16,19,21,29H,4,7,15H2,1-3,5-6H3/b11-8+,17-12+/t16-,19-,21-,24+,25+/m0/s1
InChIKeyDPMXZAGDKLVQHB-SSTGVLRWSA-N
XLogP4.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.04
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'}

Analyze [(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)-4,6-dimethylocta-2,4-dienoate with MolForge

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Related Compounds

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KM-01
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CID 51693713
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CID 10475251
NCGC00380891-01_C24H30O5_2,4-Octadienoic acid, 6-methyl-, (1R,2S,7R,8aR)-7-(1-formylethenyl)-1,2,6,7,8,8a-hexahydro-7-hydroxy-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2E,4E,6R)-
CID 10340820
NCGC00380082-01_C23H30O6_2-Formyl-1-hydroxy-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid
CID 45359320
07H239-A
CID 11294029
methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
CID 15953944
[(1R,4R,4aS,8aS)-4-ormyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate
CID 10809310
(2E,4E,6E,8E)-12-[[(1S,3R,7R,8R,8aS)-7-hydroxy-8-(3-hydroxypropanoyl)-3,7,8-trimethyl-1,2,3,8a-tetrahydronaphthalen-1-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxo-dodeca-2,4,6,8-tetraenoic acid
CID 6474046

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)-4,6-dimethylocta-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)-4,6-dimethylocta-2,4-dienoate (CID 139590020) 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)-4,6-dimethylocta-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)-4,6-dimethylocta-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)-4,6-dimethylocta-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/[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)-4,6-dimethylocta-2,4-dienoate?
The InChIKey is DPMXZAGDKLVQHB-SSTGVLRWSA-N. The full InChI is InChI=1S/C25H32O5/c1-7-16(2)12-17(3)8-11-23(28)30-21-10-9-20-13-22(27)25(29,18(4)14-26)15-24(20,6)19(21)5/h8-14,16,19,21,29H,4,7,15H2,1-3,5-6H3/b11-8+,17-12+/t16-,19-,21-,24+,25+/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)-4,6-dimethylocta-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)-4,6-dimethylocta-2,4-dienoate has a molecular weight of 412.53 g/mol, XLogP of 4.04, 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)-4,6-dimethylocta-2,4-dienoate is sourced from PubChem (CID 139590020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).