[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate

C30H38O8 — CID 6857741

IUPAC[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate
SMILESCCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3C(C)(C2=O)[C@@H](CC(=O)OC)C1(C)C
InChIInChI=1S/C30H38O8/c1-7-22(31)37-27-18-12-17-19(30(5,25(18)34)21(28(27,2)3)14-23(32)35-6)8-10-29(4)20(17)13-24(33)38-26(29)16-9-11-36-15-16/h9,11,15,18-19,21,26-27H,7-8,10,12-14H2,1-6H3/t18-,19?,21+,26+,27?,29-,30?/m1/s1
InChIKeySXDJQLIGPRXBTP-NODCUZSVSA-N
MW526.63 g/mol
LogP5.12
Rot. Bonds5

About [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate

[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate (PubChem CID 6857741) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate.

Molecular Properties

Compound Name[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate
PubChem CID6857741
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate
SMILESCCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3C(C)(C2=O)[C@@H](CC(=O)OC)C1(C)C
InChIInChI=1S/C30H38O8/c1-7-22(31)37-27-18-12-17-19(30(5,25(18)34)21(28(27,2)3)14-23(32)35-6)8-10-29(4)20(17)13-24(33)38-26(29)16-9-11-36-15-16/h9,11,15,18-19,21,26-27H,7-8,10,12-14H2,1-6H3/t18-,19?,21+,26+,27?,29-,30?/m1/s1
InChIKeySXDJQLIGPRXBTP-NODCUZSVSA-N
XLogP5.12
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate?
The IUPAC name of [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate (CID 6857741) is [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate.
What is the SMILES notation for [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate?
The canonical SMILES for [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate is CCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3C(C)(C2=O)[C@@H](CC(=O)OC)C1(C)C.
What is the InChIKey of [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate?
The InChIKey is SXDJQLIGPRXBTP-NODCUZSVSA-N. The full InChI is InChI=1S/C30H38O8/c1-7-22(31)37-27-18-12-17-19(30(5,25(18)34)21(28(27,2)3)14-23(32)35-6)8-10-29(4)20(17)13-24(33)38-26(29)16-9-11-36-15-16/h9,11,15,18-19,21,26-27H,7-8,10,12-14H2,1-6H3/t18-,19?,21+,26+,27?,29-,30?/m1/s1.
What are the key properties of [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate?
[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate has a molecular weight of 526.63 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate is sourced from PubChem (CID 6857741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).