[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate

C28H40O8 — CID 57283296

IUPAC[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate
SMILESCOC(=O)OC1C=C2CC(OC(C)=O)C3OC3[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)C4OCCO4)CC[C@H]3[C@H]12
InChIInChI=1S/C28H40O8/c1-14(25-32-10-11-33-25)17-6-7-18-22-19(8-9-27(17,18)3)28(4)16(12-20(22)35-26(30)31-5)13-21(34-15(2)29)23-24(28)36-23/h12,14,17-25H,6-11,13H2,1-5H3/t14?,17-,18+,19+,20?,21?,22+,23?,24?,27-,28+/m1/s1
InChIKeyNUZKJMCRUHPSMX-VEIKVAOSSA-N
MW504.62 g/mol
LogP4.25
Rot. Bonds4

About [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate

[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate (PubChem CID 57283296) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate
PubChem CID57283296
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate
SMILESCOC(=O)OC1C=C2CC(OC(C)=O)C3OC3[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)C4OCCO4)CC[C@H]3[C@H]12
InChIInChI=1S/C28H40O8/c1-14(25-32-10-11-33-25)17-6-7-18-22-19(8-9-27(17,18)3)28(4)16(12-20(22)35-26(30)31-5)13-21(34-15(2)29)23-24(28)36-23/h12,14,17-25H,6-11,13H2,1-5H3/t14?,17-,18+,19+,20?,21?,22+,23?,24?,27-,28+/m1/s1
InChIKeyNUZKJMCRUHPSMX-VEIKVAOSSA-N
XLogP4.25
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
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 [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate?
The IUPAC name of [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate (CID 57283296) is [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate.
What is the SMILES notation for [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate?
The canonical SMILES for [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate is COC(=O)OC1C=C2CC(OC(C)=O)C3OC3[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)C4OCCO4)CC[C@H]3[C@H]12.
What is the InChIKey of [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate?
The InChIKey is NUZKJMCRUHPSMX-VEIKVAOSSA-N. The full InChI is InChI=1S/C28H40O8/c1-14(25-32-10-11-33-25)17-6-7-18-22-19(8-9-27(17,18)3)28(4)16(12-20(22)35-26(30)31-5)13-21(34-15(2)29)23-24(28)36-23/h12,14,17-25H,6-11,13H2,1-5H3/t14?,17-,18+,19+,20?,21?,22+,23?,24?,27-,28+/m1/s1.
What are the key properties of [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate?
[(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate has a molecular weight of 504.62 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,12S,15R,16S)-15-[1-(1,3-dioxolan-2-yl)ethyl]-10-methoxycarbonyloxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-6-yl] acetate is sourced from PubChem (CID 57283296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).