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

C23H34O5 — CID 637442

IUPACmethyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12
InChIInChI=1S/C23H34O5/c1-14(11-21(26)27-7)10-20(28-17(4)24)23(6)15(2)8-9-22(5)16(3)12-18(25)13-19(22)23/h11-12,15,19-20H,8-10,13H2,1-7H3/b14-11+/t15-,19+,20-,22+,23+/m1/s1
InChIKeyDFFCAAPJUPLECN-XOHWVXQESA-N
MW390.52 g/mol
LogP4.41
Rot. Bonds5

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

methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate (PubChem CID 637442) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate
PubChem CID637442
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12
InChIInChI=1S/C23H34O5/c1-14(11-21(26)27-7)10-20(28-17(4)24)23(6)15(2)8-9-22(5)16(3)12-18(25)13-19(22)23/h11-12,15,19-20H,8-10,13H2,1-7H3/b14-11+/t15-,19+,20-,22+,23+/m1/s1
InChIKeyDFFCAAPJUPLECN-XOHWVXQESA-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,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate?
The IUPAC name of methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate (CID 637442) is methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate?
The canonical SMILES for methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate is COC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12.
What is the InChIKey of methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate?
The InChIKey is DFFCAAPJUPLECN-XOHWVXQESA-N. The full InChI is InChI=1S/C23H34O5/c1-14(11-21(26)27-7)10-20(28-17(4)24)23(6)15(2)8-9-22(5)16(3)12-18(25)13-19(22)23/h11-12,15,19-20H,8-10,13H2,1-7H3/b14-11+/t15-,19+,20-,22+,23+/m1/s1.
What are the key properties of methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate?
methyl (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-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,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoate is sourced from PubChem (CID 637442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).