[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate

C28H40O10 — CID 162912830

IUPAC[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H40O10/c1-8-9-22(31)36-18-11-10-14(2)12-21-28(33,15(3)25(32)37-21)24(35-17(5)30)23-26(18,6)19(34-16(4)29)13-20-27(23,7)38-20/h12,15,18-21,23-24,33H,8-11,13H2,1-7H3/b14-12-/t15-,18-,19-,20+,21-,23+,24+,26-,27+,28-/m0/s1
InChIKeyJYKZNLVAPYOOQZ-PALROWDUSA-N
MW536.62 g/mol
LogP2.78
Rot. Bonds5

About [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate

[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate (PubChem CID 162912830) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate
PubChem CID162912830
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C28H40O10/c1-8-9-22(31)36-18-11-10-14(2)12-21-28(33,15(3)25(32)37-21)24(35-17(5)30)23-26(18,6)19(34-16(4)29)13-20-27(23,7)38-20/h12,15,18-21,23-24,33H,8-11,13H2,1-7H3/b14-12-/t15-,18-,19-,20+,21-,23+,24+,26-,27+,28-/m0/s1
InChIKeyJYKZNLVAPYOOQZ-PALROWDUSA-N
XLogP2.78
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate (CID 162912830) is [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate is CCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate?
The InChIKey is JYKZNLVAPYOOQZ-PALROWDUSA-N. The full InChI is InChI=1S/C28H40O10/c1-8-9-22(31)36-18-11-10-14(2)12-21-28(33,15(3)25(32)37-21)24(35-17(5)30)23-26(18,6)19(34-16(4)29)13-20-27(23,7)38-20/h12,15,18-21,23-24,33H,8-11,13H2,1-7H3/b14-12-/t15-,18-,19-,20+,21-,23+,24+,26-,27+,28-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate?
[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate has a molecular weight of 536.62 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate is sourced from PubChem (CID 162912830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).