(2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid

C21H26O5 — CID 139589592

IUPAC(2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid
SMILESC/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)/C(=C(\C)C(=O)O)C[C@]2(C)[C@H]1C
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/h5-6,9-11,14,18H,7-8,12H2,1-4H3,(H,24,25)/b6-5+,16-13+/t14-,18-,21+/m0/s1
InChIKeyRYRWDTCJZOGBTD-CQQVTTSESA-N
MW358.43 g/mol
LogP3.77
Rot. Bonds5

About (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid

(2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid (PubChem CID 139589592) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid
PubChem CID139589592
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid
SMILESC/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)/C(=C(\C)C(=O)O)C[C@]2(C)[C@H]1C
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/h5-6,9-11,14,18H,7-8,12H2,1-4H3,(H,24,25)/b6-5+,16-13+/t14-,18-,21+/m0/s1
InChIKeyRYRWDTCJZOGBTD-CQQVTTSESA-N
XLogP3.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.77
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 (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid?
The IUPAC name of (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid (CID 139589592) is (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid is C/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)/C(=C(\C)C(=O)O)C[C@]2(C)[C@H]1C.
What is the InChIKey of (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid?
The InChIKey is RYRWDTCJZOGBTD-CQQVTTSESA-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/h5-6,9-11,14,18H,7-8,12H2,1-4H3,(H,24,25)/b6-5+,16-13+/t14-,18-,21+/m0/s1.
What are the key properties of (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid?
(2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid has a molecular weight of 358.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(7S,8R,8aR)-7-[(E)-hex-4-enoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-ylidene]propanoic acid is sourced from PubChem (CID 139589592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).