(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid

C17H20O7 — CID 164609945

IUPAC(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid
SMILESCC(=O)O[C@@H]1C(=O)C=C(C)[C@]2(O)C/C(=C(\C)C(=O)O)C(O)=C[C@]12C
InChIInChI=1S/C17H20O7/c1-8-5-12(19)14(24-10(3)18)16(4)7-13(20)11(6-17(8,16)23)9(2)15(21)22/h5,7,14,20,23H,6H2,1-4H3,(H,21,22)/b11-9-/t14-,16-,17-/m1/s1
InChIKeyCXNKVSYCPSZIID-QZIIMNOPSA-N
MW336.34 g/mol
LogP1.43
Rot. Bonds2

About (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid

(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid (PubChem CID 164609945) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid
PubChem CID164609945
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid
SMILESCC(=O)O[C@@H]1C(=O)C=C(C)[C@]2(O)C/C(=C(\C)C(=O)O)C(O)=C[C@]12C
InChIInChI=1S/C17H20O7/c1-8-5-12(19)14(24-10(3)18)16(4)7-13(20)11(6-17(8,16)23)9(2)15(21)22/h5,7,14,20,23H,6H2,1-4H3,(H,21,22)/b11-9-/t14-,16-,17-/m1/s1
InChIKeyCXNKVSYCPSZIID-QZIIMNOPSA-N
XLogP1.43
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid?
The IUPAC name of (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid (CID 164609945) is (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid.
What is the SMILES notation for (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid?
The canonical SMILES for (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid is CC(=O)O[C@@H]1C(=O)C=C(C)[C@]2(O)C/C(=C(\C)C(=O)O)C(O)=C[C@]12C.
What is the InChIKey of (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid?
The InChIKey is CXNKVSYCPSZIID-QZIIMNOPSA-N. The full InChI is InChI=1S/C17H20O7/c1-8-5-12(19)14(24-10(3)18)16(4)7-13(20)11(6-17(8,16)23)9(2)15(21)22/h5,7,14,20,23H,6H2,1-4H3,(H,21,22)/b11-9-/t14-,16-,17-/m1/s1.
What are the key properties of (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid?
(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid is sourced from PubChem (CID 164609945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).