methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

C25H30O5 — CID 162894637

IUPACmethyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@@H]2C1
InChIInChI=1S/C25H30O5/c1-17(24(28)29-3)19-12-14-25(2)13-4-5-20(22(25)15-19)16-30-23(27)11-8-18-6-9-21(26)10-7-18/h5-11,19,22,26H,1,4,12-16H2,2-3H3/t19-,22+,25-/m1/s1
InChIKeyMFDYZZOJAFLPGU-RZTXVSJASA-N
MW410.51 g/mol
LogP4.82
Rot. Bonds6

About methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 162894637) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID162894637
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namemethyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@@H]2C1
InChIInChI=1S/C25H30O5/c1-17(24(28)29-3)19-12-14-25(2)13-4-5-20(22(25)15-19)16-30-23(27)11-8-18-6-9-21(26)10-7-18/h5-11,19,22,26H,1,4,12-16H2,2-3H3/t19-,22+,25-/m1/s1
InChIKeyMFDYZZOJAFLPGU-RZTXVSJASA-N
XLogP4.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 162894637) is methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@@H]2C1.
What is the InChIKey of methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is MFDYZZOJAFLPGU-RZTXVSJASA-N. The full InChI is InChI=1S/C25H30O5/c1-17(24(28)29-3)19-12-14-25(2)13-4-5-20(22(25)15-19)16-30-23(27)11-8-18-6-9-21(26)10-7-18/h5-11,19,22,26H,1,4,12-16H2,2-3H3/t19-,22+,25-/m1/s1.
What are the key properties of methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 162894637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).