butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

C24H38O5 — CID 155511472

IUPACbutyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C24H38O5/c1-6-7-15-28-22(26)18(3)19-12-14-23(4,27)20(25)11-10-17(2)9-8-13-24(5)21(16-19)29-24/h9,19,21,27H,3,6-8,10-16H2,1-2,4-5H3/b17-9+/t19-,21+,23-,24-/m0/s1
InChIKeyCEGRMYLOAWTYSA-ZTNOREOLSA-N
MW406.56 g/mol
LogP4.67
Rot. Bonds5

About butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (PubChem CID 155511472) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
PubChem CID155511472
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namebutyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C24H38O5/c1-6-7-15-28-22(26)18(3)19-12-14-23(4,27)20(25)11-10-17(2)9-8-13-24(5)21(16-19)29-24/h9,19,21,27H,3,6-8,10-16H2,1-2,4-5H3/b17-9+/t19-,21+,23-,24-/m0/s1
InChIKeyCEGRMYLOAWTYSA-ZTNOREOLSA-N
XLogP4.67
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The IUPAC name of butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (CID 155511472) is butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The canonical SMILES for butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is C=C(C(=O)OCCCC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The InChIKey is CEGRMYLOAWTYSA-ZTNOREOLSA-N. The full InChI is InChI=1S/C24H38O5/c1-6-7-15-28-22(26)18(3)19-12-14-23(4,27)20(25)11-10-17(2)9-8-13-24(5)21(16-19)29-24/h9,19,21,27H,3,6-8,10-16H2,1-2,4-5H3/b17-9+/t19-,21+,23-,24-/m0/s1.
What are the key properties of butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate has a molecular weight of 406.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is sourced from PubChem (CID 155511472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).