2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate

C33H42O7 — CID 143020984

IUPAC2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
SMILESC=C(COC(=O)c1ccc2ccccc2c1)CC1CC(O)C2OC3CC(C)(OC(C)/C=C\CC)COC3CC2O1
InChIInChI=1S/C33H42O7/c1-5-6-9-22(3)40-33(4)18-30-28(37-20-33)17-29-31(39-30)27(34)16-26(38-29)14-21(2)19-36-32(35)25-13-12-23-10-7-8-11-24(23)15-25/h6-13,15,22,26-31,34H,2,5,14,16-20H2,1,3-4H3/b9-6-
InChIKeyIXOBSQDKKNDHAY-TWGQIWQCSA-N
MW550.69 g/mol
LogP5.54
Rot. Bonds9

About 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate

2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate (PubChem CID 143020984) has the molecular formula C33H42O7 and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
PubChem CID143020984
Molecular FormulaC33H42O7
Molecular Weight550.69 g/mol
Exact Mass550.29
IUPAC Name2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
SMILESC=C(COC(=O)c1ccc2ccccc2c1)CC1CC(O)C2OC3CC(C)(OC(C)/C=C\CC)COC3CC2O1
InChIInChI=1S/C33H42O7/c1-5-6-9-22(3)40-33(4)18-30-28(37-20-33)17-29-31(39-30)27(34)16-26(38-29)14-21(2)19-36-32(35)25-13-12-23-10-7-8-11-24(23)15-25/h6-13,15,22,26-31,34H,2,5,14,16-20H2,1,3-4H3/b9-6-
InChIKeyIXOBSQDKKNDHAY-TWGQIWQCSA-N
XLogP5.54
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate 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 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
The IUPAC name of 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate (CID 143020984) is 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate.
What is the SMILES notation for 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
The canonical SMILES for 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate is C=C(COC(=O)c1ccc2ccccc2c1)CC1CC(O)C2OC3CC(C)(OC(C)/C=C\CC)COC3CC2O1.
What is the InChIKey of 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
The InChIKey is IXOBSQDKKNDHAY-TWGQIWQCSA-N. The full InChI is InChI=1S/C33H42O7/c1-5-6-9-22(3)40-33(4)18-30-28(37-20-33)17-29-31(39-30)27(34)16-26(38-29)14-21(2)19-36-32(35)25-13-12-23-10-7-8-11-24(23)15-25/h6-13,15,22,26-31,34H,2,5,14,16-20H2,1,3-4H3/b9-6-.
What are the key properties of 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate?
2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate has a molecular weight of 550.69 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate is sourced from PubChem (CID 143020984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).