[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate

C29H34O6 — CID 162877670

IUPAC[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@@]12C
InChIInChI=1S/C29H34O6/c1-17-11-13-26(35-28(32)21-9-7-6-8-10-21)29(5)23(18(2)12-14-25(29)33-20(4)30)16-22-19(3)27(31)34-24(22)15-17/h6-10,12,15,23-26H,11,13-14,16H2,1-5H3/t23-,24-,25-,26-,29+/m0/s1
InChIKeyBYTXNCPKVDXTRC-ZKARVADGSA-N
MW478.59 g/mol
LogP5.49
Rot. Bonds3

About [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate

[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate (PubChem CID 162877670) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate.

Molecular Properties

Compound Name[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
PubChem CID162877670
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@@]12C
InChIInChI=1S/C29H34O6/c1-17-11-13-26(35-28(32)21-9-7-6-8-10-21)29(5)23(18(2)12-14-25(29)33-20(4)30)16-22-19(3)27(31)34-24(22)15-17/h6-10,12,15,23-26H,11,13-14,16H2,1-5H3/t23-,24-,25-,26-,29+/m0/s1
InChIKeyBYTXNCPKVDXTRC-ZKARVADGSA-N
XLogP5.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate with MolForge

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Related Compounds

[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 162847738
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
CID 6475699
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
CID 164623299
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
(4R,6R,9E,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112867
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112868
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate?
The IUPAC name of [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate (CID 162877670) is [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate.
What is the SMILES notation for [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate?
The canonical SMILES for [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate is CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@H](OC(=O)c3ccccc3)[C@@]12C.
What is the InChIKey of [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate?
The InChIKey is BYTXNCPKVDXTRC-ZKARVADGSA-N. The full InChI is InChI=1S/C29H34O6/c1-17-11-13-26(35-28(32)21-9-7-6-8-10-21)29(5)23(18(2)12-14-25(29)33-20(4)30)16-22-19(3)27(31)34-24(22)15-17/h6-10,12,15,23-26H,11,13-14,16H2,1-5H3/t23-,24-,25-,26-,29+/m0/s1.
What are the key properties of [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate?
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate has a molecular weight of 478.59 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate is sourced from PubChem (CID 162877670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).