[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate

C30H38O6 — CID 134850965

IUPAC[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)O[C@H](C)[C@H](CCC(=O)O[C@H](C)CC[C@@H](C=C)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H38O6/c1-5-27(33-21-25-13-9-7-10-14-25)18-17-23(3)35-30(32)20-19-28(24(4)36-29(31)6-2)34-22-26-15-11-8-12-16-26/h5-16,23-24,27-28H,1-2,17-22H2,3-4H3/t23-,24-,27-,28+/m1/s1
InChIKeyVDTOLFBIPWACLS-CDORBJOZSA-N
MW494.63 g/mol
LogP5.95
Rot. Bonds17

About [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate

[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate (PubChem CID 134850965) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate
PubChem CID134850965
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)O[C@H](C)[C@H](CCC(=O)O[C@H](C)CC[C@@H](C=C)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H38O6/c1-5-27(33-21-25-13-9-7-10-14-25)18-17-23(3)35-30(32)20-19-28(24(4)36-29(31)6-2)34-22-26-15-11-8-12-16-26/h5-16,23-24,27-28H,1-2,17-22H2,3-4H3/t23-,24-,27-,28+/m1/s1
InChIKeyVDTOLFBIPWACLS-CDORBJOZSA-N
XLogP5.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate 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 [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate?
The IUPAC name of [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate (CID 134850965) is [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate?
The canonical SMILES for [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate is C=CC(=O)O[C@H](C)[C@H](CCC(=O)O[C@H](C)CC[C@@H](C=C)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate?
The InChIKey is VDTOLFBIPWACLS-CDORBJOZSA-N. The full InChI is InChI=1S/C30H38O6/c1-5-27(33-21-25-13-9-7-10-14-25)18-17-23(3)35-30(32)20-19-28(24(4)36-29(31)6-2)34-22-26-15-11-8-12-16-26/h5-16,23-24,27-28H,1-2,17-22H2,3-4H3/t23-,24-,27-,28+/m1/s1.
What are the key properties of [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate?
[(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate has a molecular weight of 494.63 g/mol, XLogP of 5.95, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-phenylmethoxyhept-6-en-2-yl] (4S,5R)-4-phenylmethoxy-5-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 134850965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).