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

C30H38O8 — CID 90645370

IUPAC[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
SMILESCO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIInChI=1S/C30H38O8/c1-15-13-29-25(32)16(2)14-30(29,38-29)26(33)17(3)23(36-18(4)31)20-21(28(20,5)6)24(35-7)22(15)37-27(34)19-11-9-8-10-12-19/h8-13,16-17,20-25,32H,14H2,1-7H3/b15-13+/t16-,17+,20-,21+,22+,23-,24+,25-,29-,30-/m0/s1
InChIKeyXNVTVTOMGCSJTQ-UDIPHSPQSA-N
MW526.63 g/mol
LogP3.50
Rot. Bonds4

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

[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate (PubChem CID 90645370) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
PubChem CID90645370
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
SMILESCO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIInChI=1S/C30H38O8/c1-15-13-29-25(32)16(2)14-30(29,38-29)26(33)17(3)23(36-18(4)31)20-21(28(20,5)6)24(35-7)22(15)37-27(34)19-11-9-8-10-12-19/h8-13,16-17,20-25,32H,14H2,1-7H3/b15-13+/t16-,17+,20-,21+,22+,23-,24+,25-,29-,30-/m0/s1
InChIKeyXNVTVTOMGCSJTQ-UDIPHSPQSA-N
XLogP3.50
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate (CID 90645370) is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate is CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
The InChIKey is XNVTVTOMGCSJTQ-UDIPHSPQSA-N. The full InChI is InChI=1S/C30H38O8/c1-15-13-29-25(32)16(2)14-30(29,38-29)26(33)17(3)23(36-18(4)31)20-21(28(20,5)6)24(35-7)22(15)37-27(34)19-11-9-8-10-12-19/h8-13,16-17,20-25,32H,14H2,1-7H3/b15-13+/t16-,17+,20-,21+,22+,23-,24+,25-,29-,30-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate has a molecular weight of 526.63 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4-acetyloxy-13-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate is sourced from PubChem (CID 90645370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).