[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate

C20H26O5 — CID 124916515

IUPAC[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)C=C[C@]5(O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H26O5/c1-11(21)24-16-4-3-13-12-5-10-20-17(25-20)15(22)7-9-19(20,23)14(12)6-8-18(13,16)2/h7,9,12-14,16-17,23H,3-6,8,10H2,1-2H3/t12-,13+,14-,16-,17-,18-,19-,20-/m0/s1
InChIKeyGSTJTUIKTZSOQN-SMTUCEMLSA-N
MW346.42 g/mol
LogP2.16
Rot. Bonds1

About [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate

[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate (PubChem CID 124916515) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate
PubChem CID124916515
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)C=C[C@]5(O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H26O5/c1-11(21)24-16-4-3-13-12-5-10-20-17(25-20)15(22)7-9-19(20,23)14(12)6-8-18(13,16)2/h7,9,12-14,16-17,23H,3-6,8,10H2,1-2H3/t12-,13+,14-,16-,17-,18-,19-,20-/m0/s1
InChIKeyGSTJTUIKTZSOQN-SMTUCEMLSA-N
XLogP2.16
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate with MolForge

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Related Compounds

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CID 90470925
[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
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CID 67559408
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(5S,8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
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CID 125028130

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate?
The IUPAC name of [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate (CID 124916515) is [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate.
What is the SMILES notation for [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate?
The canonical SMILES for [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate is CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)C=C[C@]5(O)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate?
The InChIKey is GSTJTUIKTZSOQN-SMTUCEMLSA-N. The full InChI is InChI=1S/C20H26O5/c1-11(21)24-16-4-3-13-12-5-10-20-17(25-20)15(22)7-9-19(20,23)14(12)6-8-18(13,16)2/h7,9,12-14,16-17,23H,3-6,8,10H2,1-2H3/t12-,13+,14-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate?
[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate has a molecular weight of 346.42 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate is sourced from PubChem (CID 124916515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).