[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate

C21H28O7 — CID 162926466

IUPAC[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C(=O)C(C(C)=O)=C[C@]2(C)[C@@H](C)[C@@H](OC(C)=O)CC[C@]12O
InChIInChI=1S/C21H28O7/c1-7-11(2)19(25)28-18-17(24)15(13(4)22)10-20(6)12(3)16(27-14(5)23)8-9-21(18,20)26/h7,10,12,16,18,26H,8-9H2,1-6H3/b11-7-/t12-,16-,18+,20+,21-/m0/s1
InChIKeyHCTPRCCUEQMKGJ-NOXHXORYSA-N
MW392.45 g/mol
LogP2.06
Rot. Bonds4

About [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate

[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162926466) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162926466
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C(=O)C(C(C)=O)=C[C@]2(C)[C@@H](C)[C@@H](OC(C)=O)CC[C@]12O
InChIInChI=1S/C21H28O7/c1-7-11(2)19(25)28-18-17(24)15(13(4)22)10-20(6)12(3)16(27-14(5)23)8-9-21(18,20)26/h7,10,12,16,18,26H,8-9H2,1-6H3/b11-7-/t12-,16-,18+,20+,21-/m0/s1
InChIKeyHCTPRCCUEQMKGJ-NOXHXORYSA-N
XLogP2.06
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate (CID 162926466) is [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C(=O)C(C(C)=O)=C[C@]2(C)[C@@H](C)[C@@H](OC(C)=O)CC[C@]12O.
What is the InChIKey of [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is HCTPRCCUEQMKGJ-NOXHXORYSA-N. The full InChI is InChI=1S/C21H28O7/c1-7-11(2)19(25)28-18-17(24)15(13(4)22)10-20(6)12(3)16(27-14(5)23)8-9-21(18,20)26/h7,10,12,16,18,26H,8-9H2,1-6H3/b11-7-/t12-,16-,18+,20+,21-/m0/s1.
What are the key properties of [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate?
[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162926466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).