[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C25H30O6 — CID 636975

IUPAC[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2CCC(C)(C)[C@]3(O)CC=C(C=O)[C@H](C=O)[C@@]23C)cc1
InChIInChI=1S/C25H30O6/c1-23(2)13-12-21(24(3)20(16-27)18(15-26)11-14-25(23,24)29)31-22(28)10-7-17-5-8-19(30-4)9-6-17/h5-11,15-16,20-21,29H,12-14H2,1-4H3/b10-7+/t20-,21+,24-,25+/m0/s1
InChIKeyZQYOVSWUNPPKMW-OVKSSVTDSA-N
MW426.51 g/mol
LogP3.52
Rot. Bonds6

About [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 636975) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID636975
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2CCC(C)(C)[C@]3(O)CC=C(C=O)[C@H](C=O)[C@@]23C)cc1
InChIInChI=1S/C25H30O6/c1-23(2)13-12-21(24(3)20(16-27)18(15-26)11-14-25(23,24)29)31-22(28)10-7-17-5-8-19(30-4)9-6-17/h5-11,15-16,20-21,29H,12-14H2,1-4H3/b10-7+/t20-,21+,24-,25+/m0/s1
InChIKeyZQYOVSWUNPPKMW-OVKSSVTDSA-N
XLogP3.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 636975) is [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2CCC(C)(C)[C@]3(O)CC=C(C=O)[C@H](C=O)[C@@]23C)cc1.
What is the InChIKey of [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZQYOVSWUNPPKMW-OVKSSVTDSA-N. The full InChI is InChI=1S/C25H30O6/c1-23(2)13-12-21(24(3)20(16-27)18(15-26)11-14-25(23,24)29)31-22(28)10-7-17-5-8-19(30-4)9-6-17/h5-11,15-16,20-21,29H,12-14H2,1-4H3/b10-7+/t20-,21+,24-,25+/m0/s1.
What are the key properties of [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 426.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 636975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).