butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate

C26H42O7 — CID 155540284

IUPACbutyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C26H42O7/c1-7-8-15-30-23(28)17(2)19-9-12-24(4,29)20-10-13-25(5,32-20)21(31-18(3)27)11-14-26(6)22(16-19)33-26/h19-22,29H,2,7-16H2,1,3-6H3/t19-,20+,21+,22+,24-,25+,26+/m1/s1
InChIKeyUYMGBMQCXXRXAW-JEVRKADHSA-N
MW466.62 g/mol
LogP4.24
Rot. Bonds6

About butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate

butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate (PubChem CID 155540284) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
PubChem CID155540284
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Namebutyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C26H42O7/c1-7-8-15-30-23(28)17(2)19-9-12-24(4,29)20-10-13-25(5,32-20)21(31-18(3)27)11-14-26(6)22(16-19)33-26/h19-22,29H,2,7-16H2,1,3-6H3/t19-,20+,21+,22+,24-,25+,26+/m1/s1
InChIKeyUYMGBMQCXXRXAW-JEVRKADHSA-N
XLogP4.24
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
The IUPAC name of butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate (CID 155540284) is butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
The canonical SMILES for butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate is C=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C1.
What is the InChIKey of butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
The InChIKey is UYMGBMQCXXRXAW-JEVRKADHSA-N. The full InChI is InChI=1S/C26H42O7/c1-7-8-15-30-23(28)17(2)19-9-12-24(4,29)20-10-13-25(5,32-20)21(31-18(3)27)11-14-26(6)22(16-19)33-26/h19-22,29H,2,7-16H2,1,3-6H3/t19-,20+,21+,22+,24-,25+,26+/m1/s1.
What are the key properties of butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate has a molecular weight of 466.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate is sourced from PubChem (CID 155540284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).