(E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one

C32H38O7 — CID 45268276

IUPAC(E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one
SMILESC[C@H]1[C@@H](OCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H38O7/c1-21-9-15-27-22(2)29(36-30-32(27)26(21)17-18-31(3,37-30)38-39-32)35-20-19-34-25-13-11-24(12-14-25)28(33)16-10-23-7-5-4-6-8-23/h4-8,10-14,16,21-22,26-27,29-30H,9,15,17-20H2,1-3H3/b16-10+/t21-,22-,26+,27+,29+,30-,31+,32-/m1/s1
InChIKeyLWZHNYNFUIDUOD-ASUIBJJNSA-N
MW534.65 g/mol
LogP6.19
Rot. Bonds8

About (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one

(E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 45268276) has the molecular formula C32H38O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one
PubChem CID45268276
Molecular FormulaC32H38O7
Molecular Weight534.65 g/mol
Exact Mass534.26
IUPAC Name(E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one
SMILESC[C@H]1[C@@H](OCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C32H38O7/c1-21-9-15-27-22(2)29(36-30-32(27)26(21)17-18-31(3,37-30)38-39-32)35-20-19-34-25-13-11-24(12-14-25)28(33)16-10-23-7-5-4-6-8-23/h4-8,10-14,16,21-22,26-27,29-30H,9,15,17-20H2,1-3H3/b16-10+/t21-,22-,26+,27+,29+,30-,31+,32-/m1/s1
InChIKeyLWZHNYNFUIDUOD-ASUIBJJNSA-N
XLogP6.19
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one (CID 45268276) is (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one is C[C@H]1[C@@H](OCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is LWZHNYNFUIDUOD-ASUIBJJNSA-N. The full InChI is InChI=1S/C32H38O7/c1-21-9-15-27-22(2)29(36-30-32(27)26(21)17-18-31(3,37-30)38-39-32)35-20-19-34-25-13-11-24(12-14-25)28(33)16-10-23-7-5-4-6-8-23/h4-8,10-14,16,21-22,26-27,29-30H,9,15,17-20H2,1-3H3/b16-10+/t21-,22-,26+,27+,29+,30-,31+,32-/m1/s1.
What are the key properties of (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 534.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 45268276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).