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

C23H34O5 — CID 101036870

IUPACmethyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@H]12
InChIInChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,19-20H,8-9,12-13H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1
InChIKeyGDQCRKMIILLWDW-XRXCJDGOSA-N
MW390.52 g/mol
LogP4.41
Rot. Bonds5

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

methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 101036870) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID101036870
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@H]12
InChIInChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,19-20H,8-9,12-13H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1
InChIKeyGDQCRKMIILLWDW-XRXCJDGOSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate (CID 101036870) is methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate is COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@H]12.
What is the InChIKey of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is GDQCRKMIILLWDW-XRXCJDGOSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,19-20H,8-9,12-13H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 101036870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).