sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate

C20H29NaO2 — CID 70691188

IUPACsodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])C1.[Na+]
InChIInChI=1S/C20H30O2.Na/c1-6-19(4)11-9-17-15(13-19)7-8-16(14(2)3)20(17,5)12-10-18(21)22;/h6-7,16-17H,1-2,8-13H2,3-5H3,(H,21,22);/q;+1/p-1/t16-,17-,19-,20-;/m0./s1
InChIKeyJKMGJBPIBGEAKS-SSKJIEBZSA-M
MW324.44 g/mol
LogP1.04
Rot. Bonds5

About sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate

sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate (PubChem CID 70691188) has the molecular formula C20H29NaO2 and a molecular weight of 324.44 g/mol. Its IUPAC name is sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate
PubChem CID70691188
Molecular FormulaC20H29NaO2
Molecular Weight324.44 g/mol
Exact Mass324.21
IUPAC Namesodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])C1.[Na+]
InChIInChI=1S/C20H30O2.Na/c1-6-19(4)11-9-17-15(13-19)7-8-16(14(2)3)20(17,5)12-10-18(21)22;/h6-7,16-17H,1-2,8-13H2,3-5H3,(H,21,22);/q;+1/p-1/t16-,17-,19-,20-;/m0./s1
InChIKeyJKMGJBPIBGEAKS-SSKJIEBZSA-M
XLogP1.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
The IUPAC name of sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate (CID 70691188) is sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate.
What is the SMILES notation for sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
The canonical SMILES for sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate is C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
The InChIKey is JKMGJBPIBGEAKS-SSKJIEBZSA-M. The full InChI is InChI=1S/C20H30O2.Na/c1-6-19(4)11-9-17-15(13-19)7-8-16(14(2)3)20(17,5)12-10-18(21)22;/h6-7,16-17H,1-2,8-13H2,3-5H3,(H,21,22);/q;+1/p-1/t16-,17-,19-,20-;/m0./s1.
What are the key properties of sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate has a molecular weight of 324.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 70691188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).