[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate

C21H32O6 — CID 162816870

IUPAC[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C21H32O6/c1-6-10(2)7-16(23)25-14-8-12-11(3)19(24)26-17(12)18-20(14,4)13(22)9-15-21(18,5)27-15/h10-15,17-18,22H,6-9H2,1-5H3/t10?,11-,12?,13-,14+,15+,17-,18+,20+,21+/m0/s1
InChIKeyQWKAKCREJKJTMQ-TVAZECOCSA-N
MW380.48 g/mol
LogP2.46
Rot. Bonds4

About [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate

[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate (PubChem CID 162816870) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate
PubChem CID162816870
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C21H32O6/c1-6-10(2)7-16(23)25-14-8-12-11(3)19(24)26-17(12)18-20(14,4)13(22)9-15-21(18,5)27-15/h10-15,17-18,22H,6-9H2,1-5H3/t10?,11-,12?,13-,14+,15+,17-,18+,20+,21+/m0/s1
InChIKeyQWKAKCREJKJTMQ-TVAZECOCSA-N
XLogP2.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate?
The IUPAC name of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate (CID 162816870) is [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate.
What is the SMILES notation for [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate?
The canonical SMILES for [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate is CCC(C)CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C.
What is the InChIKey of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate?
The InChIKey is QWKAKCREJKJTMQ-TVAZECOCSA-N. The full InChI is InChI=1S/C21H32O6/c1-6-10(2)7-16(23)25-14-8-12-11(3)19(24)26-17(12)18-20(14,4)13(22)9-15-21(18,5)27-15/h10-15,17-18,22H,6-9H2,1-5H3/t10?,11-,12?,13-,14+,15+,17-,18+,20+,21+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate?
[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate has a molecular weight of 380.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate is sourced from PubChem (CID 162816870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).