(E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid

C20H30O4 — CID 14543725

IUPAC(E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)C(=O)[C@H](O)[C@@]12C
InChIInChI=1S/C20H30O4/c1-12(11-16(21)22)9-10-19(4)14(3)17(23)18(24)20(5)13(2)7-6-8-15(19)20/h7,11,14-15,18,24H,6,8-10H2,1-5H3,(H,21,22)/b12-11+/t14-,15-,18+,19+,20+/m1/s1
InChIKeyQBTMVLQTZBMTNE-WBJSIRLMSA-N
MW334.46 g/mol
LogP3.75
Rot. Bonds4

About (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid

(E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 14543725) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID14543725
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)C(=O)[C@H](O)[C@@]12C
InChIInChI=1S/C20H30O4/c1-12(11-16(21)22)9-10-19(4)14(3)17(23)18(24)20(5)13(2)7-6-8-15(19)20/h7,11,14-15,18,24H,6,8-10H2,1-5H3,(H,21,22)/b12-11+/t14-,15-,18+,19+,20+/m1/s1
InChIKeyQBTMVLQTZBMTNE-WBJSIRLMSA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid (CID 14543725) is (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid is CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)C(=O)[C@H](O)[C@@]12C.
What is the InChIKey of (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is QBTMVLQTZBMTNE-WBJSIRLMSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(11-16(21)22)9-10-19(4)14(3)17(23)18(24)20(5)13(2)7-6-8-15(19)20/h7,11,14-15,18,24H,6,8-10H2,1-5H3,(H,21,22)/b12-11+/t14-,15-,18+,19+,20+/m1/s1.
What are the key properties of (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 14543725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).