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

C34H46O10 — CID 44559780

IUPAC[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C34H46O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12-14,19-20,23-27,29H,15H2,1-11H3/b16-12+,17-13+,18-14+/t19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1
InChIKeyLLBHSZVLXQBXRK-OAGHFIFOSA-N
MW614.73 g/mol
LogP4.59
Rot. Bonds6

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

[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 44559780) has the molecular formula C34H46O10 and a molecular weight of 614.73 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate
PubChem CID44559780
Molecular FormulaC34H46O10
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C34H46O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12-14,19-20,23-27,29H,15H2,1-11H3/b16-12+,17-13+,18-14+/t19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1
InChIKeyLLBHSZVLXQBXRK-OAGHFIFOSA-N
XLogP4.59
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 54.59
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)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-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)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate (CID 44559780) is [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is LLBHSZVLXQBXRK-OAGHFIFOSA-N. The full InChI is InChI=1S/C34H46O10/c1-12-16(3)30(38)42-26-20(7)28(37)33-15-19(6)29(41-22(9)36)34(33,44-33)14-18(5)25(40-21(8)35)27(24-23(26)32(24,10)11)43-31(39)17(4)13-2/h12-14,19-20,23-27,29H,15H2,1-11H3/b16-12+,17-13+,18-14+/t19-,20+,23-,24+,25+,26-,27-,29-,33-,34-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate?
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 614.73 g/mol, XLogP of 4.59, 6 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)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 44559780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).