2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

C16H22O4 — CID 154790564

IUPAC2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC=C1CC[C@@H](C(C)C(=O)O)[C@H]2C=C(C(=O)OC)CC[C@H]12
InChIInChI=1S/C16H22O4/c1-9-4-6-13(10(2)15(17)18)14-8-11(16(19)20-3)5-7-12(9)14/h8,10,12-14H,1,4-7H2,2-3H3,(H,17,18)/t10?,12-,13+,14+/m1/s1
InChIKeyQSWDROZZIFWYRS-JMVRLQFNSA-N
MW278.35 g/mol
LogP2.80
Rot. Bonds3

About 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 154790564) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID154790564
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC=C1CC[C@@H](C(C)C(=O)O)[C@H]2C=C(C(=O)OC)CC[C@H]12
InChIInChI=1S/C16H22O4/c1-9-4-6-13(10(2)15(17)18)14-8-11(16(19)20-3)5-7-12(9)14/h8,10,12-14H,1,4-7H2,2-3H3,(H,17,18)/t10?,12-,13+,14+/m1/s1
InChIKeyQSWDROZZIFWYRS-JMVRLQFNSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (CID 154790564) is 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is C=C1CC[C@@H](C(C)C(=O)O)[C@H]2C=C(C(=O)OC)CC[C@H]12.
What is the InChIKey of 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is QSWDROZZIFWYRS-JMVRLQFNSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-4-6-13(10(2)15(17)18)14-8-11(16(19)20-3)5-7-12(9)14/h8,10,12-14H,1,4-7H2,2-3H3,(H,17,18)/t10?,12-,13+,14+/m1/s1.
What are the key properties of 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 154790564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).