methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate

C18H26O3 — CID 122194613

IUPACmethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C18H26O3/c1-17(2)10-5-11-18(3)14(12-19)13(6-8-15(17)18)7-9-16(20)21-4/h6-7,9,12,14-15H,5,8,10-11H2,1-4H3/b9-7+/t14-,15-,18+/m0/s1
InChIKeyAUJHOKYCBXMGNY-UYCAVVTHSA-N
MW290.40 g/mol
LogP3.69
Rot. Bonds3

About methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate

methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 122194613) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
PubChem CID122194613
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C18H26O3/c1-17(2)10-5-11-18(3)14(12-19)13(6-8-15(17)18)7-9-16(20)21-4/h6-7,9,12,14-15H,5,8,10-11H2,1-4H3/b9-7+/t14-,15-,18+/m0/s1
InChIKeyAUJHOKYCBXMGNY-UYCAVVTHSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate (CID 122194613) is methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate is COC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O.
What is the InChIKey of methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is AUJHOKYCBXMGNY-UYCAVVTHSA-N. The full InChI is InChI=1S/C18H26O3/c1-17(2)10-5-11-18(3)14(12-19)13(6-8-15(17)18)7-9-16(20)21-4/h6-7,9,12,14-15H,5,8,10-11H2,1-4H3/b9-7+/t14-,15-,18+/m0/s1.
What are the key properties of methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate?
methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 122194613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).