[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate

C30H42O11 — CID 52951754

IUPAC[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\1C
InChIInChI=1S/C30H42O11/c1-8-9-10-11-23(34)39-19-15-20(33)27(5)13-12-21(37-17(3)31)28(6,36)24(27)25(38-18(4)32)30-22(14-16(19)2)40-26(35)29(30,7)41-30/h12-14,19-22,24-25,33,36H,8-11,15H2,1-7H3/b16-14-/t19-,20+,21-,22+,24-,25+,27-,28-,29+,30+/m1/s1
InChIKeyFRHNNILIALBLSU-XIVSLCBISA-N
MW578.66 g/mol
LogP2.45
Rot. Bonds7

About [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate

[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate (PubChem CID 52951754) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
PubChem CID52951754
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\1C
InChIInChI=1S/C30H42O11/c1-8-9-10-11-23(34)39-19-15-20(33)27(5)13-12-21(37-17(3)31)28(6,36)24(27)25(38-18(4)32)30-22(14-16(19)2)40-26(35)29(30,7)41-30/h12-14,19-22,24-25,33,36H,8-11,15H2,1-7H3/b16-14-/t19-,20+,21-,22+,24-,25+,27-,28-,29+,30+/m1/s1
InChIKeyFRHNNILIALBLSU-XIVSLCBISA-N
XLogP2.45
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
The IUPAC name of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate (CID 52951754) is [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate.
What is the SMILES notation for [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
The canonical SMILES for [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate is CCCCCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\1C.
What is the InChIKey of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
The InChIKey is FRHNNILIALBLSU-XIVSLCBISA-N. The full InChI is InChI=1S/C30H42O11/c1-8-9-10-11-23(34)39-19-15-20(33)27(5)13-12-21(37-17(3)31)28(6,36)24(27)25(38-18(4)32)30-22(14-16(19)2)40-26(35)29(30,7)41-30/h12-14,19-22,24-25,33,36H,8-11,15H2,1-7H3/b16-14-/t19-,20+,21-,22+,24-,25+,27-,28-,29+,30+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate has a molecular weight of 578.66 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate is sourced from PubChem (CID 52951754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).