(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one

C31H34O8 — CID 101162062

IUPAC(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one
SMILESCC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4CC(=O)O[C@@H]4C=C[C@H]3O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H34O8/c1-19(32)14-26-29(34-17-20-8-4-2-5-9-20)31(35-18-21-10-6-3-7-11-21)30-27(37-26)15-24-23(39-30)13-12-22-25(36-24)16-28(33)38-22/h2-13,22-27,29-31H,14-18H2,1H3/t22-,23-,24+,25-,26+,27-,29+,30-,31-/m1/s1
InChIKeyUNTZZYNHGAPKOM-AQELYLRLSA-N
MW534.61 g/mol
LogP3.70
Rot. Bonds8

About (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one

(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one (PubChem CID 101162062) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one.

Molecular Properties

Compound Name(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one
PubChem CID101162062
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one
SMILESCC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4CC(=O)O[C@@H]4C=C[C@H]3O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H34O8/c1-19(32)14-26-29(34-17-20-8-4-2-5-9-20)31(35-18-21-10-6-3-7-11-21)30-27(37-26)15-24-23(39-30)13-12-22-25(36-24)16-28(33)38-22/h2-13,22-27,29-31H,14-18H2,1H3/t22-,23-,24+,25-,26+,27-,29+,30-,31-/m1/s1
InChIKeyUNTZZYNHGAPKOM-AQELYLRLSA-N
XLogP3.70
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one with MolForge

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Related Compounds

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CID 11375731
S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
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8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
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CID 101074774
(1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
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methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one?
The IUPAC name of (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one (CID 101162062) is (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one.
What is the SMILES notation for (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one?
The canonical SMILES for (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one is CC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[C@@H]4CC(=O)O[C@@H]4C=C[C@H]3O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one?
The InChIKey is UNTZZYNHGAPKOM-AQELYLRLSA-N. The full InChI is InChI=1S/C31H34O8/c1-19(32)14-26-29(34-17-20-8-4-2-5-9-20)31(35-18-21-10-6-3-7-11-21)30-27(37-26)15-24-23(39-30)13-12-22-25(36-24)16-28(33)38-22/h2-13,22-27,29-31H,14-18H2,1H3/t22-,23-,24+,25-,26+,27-,29+,30-,31-/m1/s1.
What are the key properties of (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one?
(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one has a molecular weight of 534.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one is sourced from PubChem (CID 101162062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).