(E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid

C24H30O7 — CID 11743417

IUPAC(E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid
SMILESC[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H30O7/c1-14-4-10-19-15(2)21(27-17-8-5-16(6-9-17)7-11-20(25)26)28-22-24(19)18(14)12-13-23(3,29-22)30-31-24/h5-9,11,14-15,18-19,21-22H,4,10,12-13H2,1-3H3,(H,25,26)/b11-7+/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyLXADGNCVNOFYMZ-UXCLACCVSA-N
MW430.50 g/mol
LogP4.37
Rot. Bonds4

About (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid

(E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid (PubChem CID 11743417) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid
PubChem CID11743417
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid
SMILESC[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H30O7/c1-14-4-10-19-15(2)21(27-17-8-5-16(6-9-17)7-11-20(25)26)28-22-24(19)18(14)12-13-23(3,29-22)30-31-24/h5-9,11,14-15,18-19,21-22H,4,10,12-13H2,1-3H3,(H,25,26)/b11-7+/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1
InChIKeyLXADGNCVNOFYMZ-UXCLACCVSA-N
XLogP4.37
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-1-pyrrolidin-1-yl-3-[4-[[(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]phenyl]prop-2-en-1-one
CID 118654532
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
1-[4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]ethanone
CID 118067868
4-[[(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]phenol
CID 44559193
2-[4-[[(1R,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]phenoxy]acetic acid
CID 11281940
4-[[(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]benzenethiol
CID 44559194
(1R,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10809658
(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 140718359
2-[2,6-difluoro-4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]acetic acid
CID 176696890
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 101093777
2-methyl-4-[[(1R,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]pyridine
CID 176696936

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid (CID 11743417) is (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid is C[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)O)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-[4-[[(1R,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]phenyl]prop-2-enoic acid?
The InChIKey is LXADGNCVNOFYMZ-UXCLACCVSA-N. The full InChI is InChI=1S/C24H30O7/c1-14-4-10-19-15(2)21(27-17-8-5-16(6-9-17)7-11-20(25)26)28-22-24(19)18(14)12-13-23(3,29-22)30-31-24/h5-9,11,14-15,18-19,21-22H,4,10,12-13H2,1-3H3,(H,25,26)/b11-7+/t14-,15-,18+,19+,21+,22-,23-,24-/m1/s1.
What are the key properties of (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(1R,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]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11743417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).