[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate

C25H34O6 — CID 162957936

IUPAC[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate
SMILESC/C=C(/C)C(=O)OC/C(C)=C\C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C25H34O6/c1-8-16(5)24(29)30-13-15(4)11-21(26)31-20-10-9-19-23(28)22(27)18(14(2)3)12-25(19,7)17(20)6/h8,11,17,20,28H,9-10,12-13H2,1-7H3/b15-11-,16-8-/t17-,20+,25+/m0/s1
InChIKeyJCOHWGZUTSZMSX-UZOUQCFNSA-N
MW430.54 g/mol
LogP4.91
Rot. Bonds5

About [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate

[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate (PubChem CID 162957936) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate
PubChem CID162957936
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate
SMILESC/C=C(/C)C(=O)OC/C(C)=C\C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C25H34O6/c1-8-16(5)24(29)30-13-15(4)11-21(26)31-20-10-9-19-23(28)22(27)18(14(2)3)12-25(19,7)17(20)6/h8,11,17,20,28H,9-10,12-13H2,1-7H3/b15-11-,16-8-/t17-,20+,25+/m0/s1
InChIKeyJCOHWGZUTSZMSX-UZOUQCFNSA-N
XLogP4.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate with MolForge

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Related Compounds

[(1S,2S,8aS)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E,4S)-5-acetyloxy-4-methylpent-2-enoate
CID 162897987
(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate
CID 163070957
[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate
CID 11792174
[(1S,3S,4aR,5R,6R,8aR)-4a,5-dimethyl-6-(3-methylbut-2-enoyloxy)-2-oxo-3-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162896498
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162933118
(2,3,4a,5-tetramethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162940313
[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163022414
[(1S,2R,3R,4S,5R,6S)-2,3,6-trihydroxy-4,5-bis(2-methylbut-2-enoyloxy)cyclohexyl] (E)-3-methylpent-2-enoate
CID 162818864

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate?
The IUPAC name of [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate (CID 162957936) is [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate.
What is the SMILES notation for [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate?
The canonical SMILES for [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate is C/C=C(/C)C(=O)OC/C(C)=C\C(=O)O[C@@H]1CCC2=C(O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate?
The InChIKey is JCOHWGZUTSZMSX-UZOUQCFNSA-N. The full InChI is InChI=1S/C25H34O6/c1-8-16(5)24(29)30-13-15(4)11-21(26)31-20-10-9-19-23(28)22(27)18(14(2)3)12-25(19,7)17(20)6/h8,11,17,20,28H,9-10,12-13H2,1-7H3/b15-11-,16-8-/t17-,20+,25+/m0/s1.
What are the key properties of [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate?
[(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxybut-2-enoate is sourced from PubChem (CID 162957936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).