7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate

C17H30O5 — CID 89377447

IUPAC7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate
SMILESC=C(C[C@H](C[C@H](C)C(=O)OC)OC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O5/c1-11(2)21-14(9-12(3)15(18)20-8)10-13(4)16(19)22-17(5,6)7/h11-12,14H,4,9-10H2,1-3,5-8H3/t12-,14-/m0/s1
InChIKeyPXHDWSOYQMSWBR-JSGCOSHPSA-N
MW314.42 g/mol
LogP3.27
Rot. Bonds8

About 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate

7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate (PubChem CID 89377447) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate
PubChem CID89377447
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate
SMILESC=C(C[C@H](C[C@H](C)C(=O)OC)OC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O5/c1-11(2)21-14(9-12(3)15(18)20-8)10-13(4)16(19)22-17(5,6)7/h11-12,14H,4,9-10H2,1-3,5-8H3/t12-,14-/m0/s1
InChIKeyPXHDWSOYQMSWBR-JSGCOSHPSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate (CID 89377447) is 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate is C=C(C[C@H](C[C@H](C)C(=O)OC)OC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate?
The InChIKey is PXHDWSOYQMSWBR-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H30O5/c1-11(2)21-14(9-12(3)15(18)20-8)10-13(4)16(19)22-17(5,6)7/h11-12,14H,4,9-10H2,1-3,5-8H3/t12-,14-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate?
7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate is sourced from PubChem (CID 89377447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).