2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid

C21H26O5 — CID 132520154

IUPAC2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)CC/C=C/C)[C@@H]2C
InChIInChI=1S/C21H26O5/c1-5-6-7-8-19(23)26-18-10-9-15-11-17(22)16(13(2)20(24)25)12-21(15,4)14(18)3/h5-6,9-11,14,16,18H,2,7-8,12H2,1,3-4H3,(H,24,25)/b6-5+/t14-,16-,18-,21+/m0/s1
InChIKeyXTLWKIPRGWJGEX-QCPSKTABSA-N
MW358.43 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid

2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 132520154) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID132520154
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)CC/C=C/C)[C@@H]2C
InChIInChI=1S/C21H26O5/c1-5-6-7-8-19(23)26-18-10-9-15-11-17(22)16(13(2)20(24)25)12-21(15,4)14(18)3/h5-6,9-11,14,16,18H,2,7-8,12H2,1,3-4H3,(H,24,25)/b6-5+/t14-,16-,18-,21+/m0/s1
InChIKeyXTLWKIPRGWJGEX-QCPSKTABSA-N
XLogP3.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid (CID 132520154) is 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)CC/C=C/C)[C@@H]2C.
What is the InChIKey of 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is XTLWKIPRGWJGEX-QCPSKTABSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-6-7-8-19(23)26-18-10-9-15-11-17(22)16(13(2)20(24)25)12-21(15,4)14(18)3/h5-6,9-11,14,16,18H,2,7-8,12H2,1,3-4H3,(H,24,25)/b6-5+/t14-,16-,18-,21+/m0/s1.
What are the key properties of 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 358.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 132520154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).