propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

C16H28O5 — CID 155725500

IUPACpropan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCC(C)OC(=O)/C=C/CC[C@@H](C)OC1O[C@@H](C)CCC1O
InChIInChI=1S/C16H28O5/c1-11(2)19-15(18)8-6-5-7-12(3)20-16-14(17)10-9-13(4)21-16/h6,8,11-14,16-17H,5,7,9-10H2,1-4H3/b8-6+/t12-,13+,14?,16?/m1/s1
InChIKeySVYDQOPSIWOQIS-BCKDEBIQSA-N
MW300.40 g/mol
LogP2.57
Rot. Bonds7

About propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 155725500) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID155725500
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Namepropan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCC(C)OC(=O)/C=C/CC[C@@H](C)OC1O[C@@H](C)CCC1O
InChIInChI=1S/C16H28O5/c1-11(2)19-15(18)8-6-5-7-12(3)20-16-14(17)10-9-13(4)21-16/h6,8,11-14,16-17H,5,7,9-10H2,1-4H3/b8-6+/t12-,13+,14?,16?/m1/s1
InChIKeySVYDQOPSIWOQIS-BCKDEBIQSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-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 propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (CID 155725500) is propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is CC(C)OC(=O)/C=C/CC[C@@H](C)OC1O[C@@H](C)CCC1O.
What is the InChIKey of propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is SVYDQOPSIWOQIS-BCKDEBIQSA-N. The full InChI is InChI=1S/C16H28O5/c1-11(2)19-15(18)8-6-5-7-12(3)20-16-14(17)10-9-13(4)21-16/h6,8,11-14,16-17H,5,7,9-10H2,1-4H3/b8-6+/t12-,13+,14?,16?/m1/s1.
What are the key properties of propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E,6R)-6-[(6S)-3-hydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 155725500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).