[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate

C31H42O10 — CID 15828268

IUPAC[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C31H42O10/c1-11-14(2)28(36)40-23-15(3)12-31-27(39-20(8)34)16(4)13-30(31,41-31)26(35)17(5)24(37-18(6)32)21-22(29(21,9)10)25(23)38-19(7)33/h11-12,16-17,21-25,27H,13H2,1-10H3/b14-11+,15-12+/t16-,17+,21-,22+,23+,24-,25-,27-,30-,31-/m0/s1
InChIKeyNDFXRYYKHPTWQZ-SKGWOQKVSA-N
MW574.67 g/mol
LogP3.64
Rot. Bonds5

About [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate

[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate (PubChem CID 15828268) has the molecular formula C31H42O10 and a molecular weight of 574.67 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
PubChem CID15828268
Molecular FormulaC31H42O10
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C31H42O10/c1-11-14(2)28(36)40-23-15(3)12-31-27(39-20(8)34)16(4)13-30(31,41-31)26(35)17(5)24(37-18(6)32)21-22(29(21,9)10)25(23)38-19(7)33/h11-12,16-17,21-25,27H,13H2,1-10H3/b14-11+,15-12+/t16-,17+,21-,22+,23+,24-,25-,27-,30-,31-/m0/s1
InChIKeyNDFXRYYKHPTWQZ-SKGWOQKVSA-N
XLogP3.64
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 53.64
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate (CID 15828268) is [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate?
The InChIKey is NDFXRYYKHPTWQZ-SKGWOQKVSA-N. The full InChI is InChI=1S/C31H42O10/c1-11-14(2)28(36)40-23-15(3)12-31-27(39-20(8)34)16(4)13-30(31,41-31)26(35)17(5)24(37-18(6)32)21-22(29(21,9)10)25(23)38-19(7)33/h11-12,16-17,21-25,27H,13H2,1-10H3/b14-11+,15-12+/t16-,17+,21-,22+,23+,24-,25-,27-,30-,31-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate?
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate has a molecular weight of 574.67 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 15828268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).