2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione

C33H41NO6 — CID 102149892

IUPAC2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione
SMILESC=C(C[C@H](O)[C@@H]1O[C@]2(COCc3ccccc3)C[C@@H](C)C[C@H]1O2)[C@@H](C)C[C@@H](C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H41NO6/c1-21-15-29-30(40-33(17-21,39-29)20-38-19-25-10-6-5-7-11-25)28(35)16-24(4)23(3)14-22(2)18-34-31(36)26-12-8-9-13-27(26)32(34)37/h5-13,21-23,28-30,35H,4,14-20H2,1-3H3/t21-,22+,23-,28-,29+,30-,33-/m0/s1
InChIKeyLMGPYQAPXWZJCN-DVLXWWAGSA-N
MW547.69 g/mol
LogP5.38
Rot. Bonds12

About 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione

2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione (PubChem CID 102149892) has the molecular formula C33H41NO6 and a molecular weight of 547.69 g/mol. Its IUPAC name is 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione
PubChem CID102149892
Molecular FormulaC33H41NO6
Molecular Weight547.69 g/mol
Exact Mass547.29
IUPAC Name2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione
SMILESC=C(C[C@H](O)[C@@H]1O[C@]2(COCc3ccccc3)C[C@@H](C)C[C@H]1O2)[C@@H](C)C[C@@H](C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H41NO6/c1-21-15-29-30(40-33(17-21,39-29)20-38-19-25-10-6-5-7-11-25)28(35)16-24(4)23(3)14-22(2)18-34-31(36)26-12-8-9-13-27(26)32(34)37/h5-13,21-23,28-30,35H,4,14-20H2,1-3H3/t21-,22+,23-,28-,29+,30-,33-/m0/s1
InChIKeyLMGPYQAPXWZJCN-DVLXWWAGSA-N
XLogP5.38
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione (CID 102149892) is 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione is C=C(C[C@H](O)[C@@H]1O[C@]2(COCc3ccccc3)C[C@@H](C)C[C@H]1O2)[C@@H](C)C[C@@H](C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione?
The InChIKey is LMGPYQAPXWZJCN-DVLXWWAGSA-N. The full InChI is InChI=1S/C33H41NO6/c1-21-15-29-30(40-33(17-21,39-29)20-38-19-25-10-6-5-7-11-25)28(35)16-24(4)23(3)14-22(2)18-34-31(36)26-12-8-9-13-27(26)32(34)37/h5-13,21-23,28-30,35H,4,14-20H2,1-3H3/t21-,22+,23-,28-,29+,30-,33-/m0/s1.
What are the key properties of 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione?
2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione has a molecular weight of 547.69 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione is sourced from PubChem (CID 102149892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).