tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate

C18H32O5 — CID 167631360

IUPACtert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
SMILESCC1CC(O)C(O[C@H](C)CC/C=C/C(=O)OC(C)(C)C)OC1C
InChIInChI=1S/C18H32O5/c1-12-11-15(19)17(22-14(12)3)21-13(2)9-7-8-10-16(20)23-18(4,5)6/h8,10,12-15,17,19H,7,9,11H2,1-6H3/b10-8+/t12?,13-,14?,15?,17?/m1/s1
InChIKeySNEZZINNYMFLKW-CYDIERJJSA-N
MW328.45 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate

tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate (PubChem CID 167631360) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
PubChem CID167631360
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Nametert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
SMILESCC1CC(O)C(O[C@H](C)CC/C=C/C(=O)OC(C)(C)C)OC1C
InChIInChI=1S/C18H32O5/c1-12-11-15(19)17(22-14(12)3)21-13(2)9-7-8-10-16(20)23-18(4,5)6/h8,10,12-15,17,19H,7,9,11H2,1-6H3/b10-8+/t12?,13-,14?,15?,17?/m1/s1
InChIKeySNEZZINNYMFLKW-CYDIERJJSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate?
The IUPAC name of tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate (CID 167631360) is tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate.
What is the SMILES notation for tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate?
The canonical SMILES for tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate is CC1CC(O)C(O[C@H](C)CC/C=C/C(=O)OC(C)(C)C)OC1C.
What is the InChIKey of tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate?
The InChIKey is SNEZZINNYMFLKW-CYDIERJJSA-N. The full InChI is InChI=1S/C18H32O5/c1-12-11-15(19)17(22-14(12)3)21-13(2)9-7-8-10-16(20)23-18(4,5)6/h8,10,12-15,17,19H,7,9,11H2,1-6H3/b10-8+/t12?,13-,14?,15?,17?/m1/s1.
What are the key properties of tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate?
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate has a molecular weight of 328.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate is sourced from PubChem (CID 167631360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).