methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate

C25H34O4 — CID 163009980

IUPACmethyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
SMILESC=C1[C@@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12
InChIInChI=1S/C25H34O4/c1-17(24(27)28-4)20-12-14-25(3)15-13-22(18(2)21(25)16-20)29-23(26)11-10-19-8-6-5-7-9-19/h5-9,17,20-22H,2,10-16H2,1,3-4H3/t17-,20-,21+,22+,25+/m1/s1
InChIKeyQEPSIOZSPBOERY-ACNKQLGMSA-N
MW398.54 g/mol
LogP5.11
Rot. Bonds6

About methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate

methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate (PubChem CID 163009980) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
PubChem CID163009980
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namemethyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
SMILESC=C1[C@@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12
InChIInChI=1S/C25H34O4/c1-17(24(27)28-4)20-12-14-25(3)15-13-22(18(2)21(25)16-20)29-23(26)11-10-19-8-6-5-7-9-19/h5-9,17,20-22H,2,10-16H2,1,3-4H3/t17-,20-,21+,22+,25+/m1/s1
InChIKeyQEPSIOZSPBOERY-ACNKQLGMSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate (CID 163009980) is methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate is C=C1[C@@H](OC(=O)CCc2ccccc2)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12.
What is the InChIKey of methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
The InChIKey is QEPSIOZSPBOERY-ACNKQLGMSA-N. The full InChI is InChI=1S/C25H34O4/c1-17(24(27)28-4)20-12-14-25(3)15-13-22(18(2)21(25)16-20)29-23(26)11-10-19-8-6-5-7-9-19/h5-9,17,20-22H,2,10-16H2,1,3-4H3/t17-,20-,21+,22+,25+/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate?
methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate has a molecular weight of 398.54 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 163009980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).