[(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate

C26H40O7 — CID 54671895

IUPAC[(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H]4C[C@@H](OC[C@@H]4C)[C@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1OC(C)=O
InChIInChI=1S/C26H40O7/c1-7-8-21(28)33-25(5)10-9-18(31-16(4)27)14(2)11-19-23-22(24(25)32-19)17-12-20(26(23,6)29)30-13-15(17)3/h15,17-20,22-24,29H,2,7-13H2,1,3-6H3/t15-,17+,18-,19+,20+,22+,23+,24+,25+,26-/m0/s1
InChIKeyCAXUZJKWMCTHMI-UDQIIJQESA-N
MW464.60 g/mol
LogP3.57
Rot. Bonds4

About [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate

[(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate (PubChem CID 54671895) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate
PubChem CID54671895
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H]4C[C@@H](OC[C@@H]4C)[C@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1OC(C)=O
InChIInChI=1S/C26H40O7/c1-7-8-21(28)33-25(5)10-9-18(31-16(4)27)14(2)11-19-23-22(24(25)32-19)17-12-20(26(23,6)29)30-13-15(17)3/h15,17-20,22-24,29H,2,7-13H2,1,3-6H3/t15-,17+,18-,19+,20+,22+,23+,24+,25+,26-/m0/s1
InChIKeyCAXUZJKWMCTHMI-UDQIIJQESA-N
XLogP3.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate?
The IUPAC name of [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate (CID 54671895) is [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate.
What is the SMILES notation for [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate?
The canonical SMILES for [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate is C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]4C[C@@H](OC[C@@H]4C)[C@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate?
The InChIKey is CAXUZJKWMCTHMI-UDQIIJQESA-N. The full InChI is InChI=1S/C26H40O7/c1-7-8-21(28)33-25(5)10-9-18(31-16(4)27)14(2)11-19-23-22(24(25)32-19)17-12-20(26(23,6)29)30-13-15(17)3/h15,17-20,22-24,29H,2,7-13H2,1,3-6H3/t15-,17+,18-,19+,20+,22+,23+,24+,25+,26-/m0/s1.
What are the key properties of [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate?
[(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate has a molecular weight of 464.60 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-acetyloxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate is sourced from PubChem (CID 54671895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).