tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

C17H30O6 — CID 174031490

IUPACtert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCC1OC(O[C@H](C)CC/C=C/C(=O)OC(C)(C)C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C17H30O6/c1-11(8-6-7-9-15(20)23-17(3,4)5)21-16-14(19)10-13(18)12(2)22-16/h7,9,11-14,16,18-19H,6,8,10H2,1-5H3/b9-7+/t11-,12?,13-,14+,16?/m1/s1
InChIKeyOJXGZLVMZDXCJN-YZIWFKHQSA-N
MW330.42 g/mol
LogP1.93
Rot. Bonds6

About tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 174031490) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID174031490
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Nametert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCC1OC(O[C@H](C)CC/C=C/C(=O)OC(C)(C)C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C17H30O6/c1-11(8-6-7-9-15(20)23-17(3,4)5)21-16-14(19)10-13(18)12(2)22-16/h7,9,11-14,16,18-19H,6,8,10H2,1-5H3/b9-7+/t11-,12?,13-,14+,16?/m1/s1
InChIKeyOJXGZLVMZDXCJN-YZIWFKHQSA-N
XLogP1.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate 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 tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (CID 174031490) is tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is CC1OC(O[C@H](C)CC/C=C/C(=O)OC(C)(C)C)[C@@H](O)C[C@H]1O.
What is the InChIKey of tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is OJXGZLVMZDXCJN-YZIWFKHQSA-N. The full InChI is InChI=1S/C17H30O6/c1-11(8-6-7-9-15(20)23-17(3,4)5)21-16-14(19)10-13(18)12(2)22-16/h7,9,11-14,16,18-19H,6,8,10H2,1-5H3/b9-7+/t11-,12?,13-,14+,16?/m1/s1.
What are the key properties of tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 174031490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).