[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

C32H44O8 — CID 163009574

IUPAC[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
SMILESCO[C@@H](CC[C@H](C)C1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@@H]1CC(=O)O[C@@H]1C)C(=O)[C@H](C)CC2(C)C)c1cccc(O)c1
InChIInChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21+,24-,25+,27-,29?,32-/m0/s1
InChIKeyPRHBNKNLOZFUEA-ZCVZNDTASA-N
MW556.70 g/mol
LogP5.32
Rot. Bonds8

About [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate (PubChem CID 163009574) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
PubChem CID163009574
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
SMILESCO[C@@H](CC[C@H](C)C1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@@H]1CC(=O)O[C@@H]1C)C(=O)[C@H](C)CC2(C)C)c1cccc(O)c1
InChIInChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21+,24-,25+,27-,29?,32-/m0/s1
InChIKeyPRHBNKNLOZFUEA-ZCVZNDTASA-N
XLogP5.32
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate?
The IUPAC name of [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate (CID 163009574) is [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate.
What is the SMILES notation for [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate?
The canonical SMILES for [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate is CO[C@@H](CC[C@H](C)C1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@@H]1CC(=O)O[C@@H]1C)C(=O)[C@H](C)CC2(C)C)c1cccc(O)c1.
What is the InChIKey of [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate?
The InChIKey is PRHBNKNLOZFUEA-ZCVZNDTASA-N. The full InChI is InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21+,24-,25+,27-,29?,32-/m0/s1.
What are the key properties of [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate?
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate has a molecular weight of 556.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate is sourced from PubChem (CID 163009574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).