methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate

C22H32O5 — CID 162888562

IUPACmethyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate
SMILESCOC[C@@H]1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C(=O)OC)CC/C=C(\C)CC[C@@H]21
InChIInChI=1S/C22H32O5/c1-15-7-5-9-17(21(23)26-4)10-6-8-16(2)13-20-18(12-11-15)19(14-25-3)22(24)27-20/h7-8,10,18-20H,5-6,9,11-14H2,1-4H3/b15-7+,16-8+,17-10-/t18-,19+,20+/m1/s1
InChIKeyBNSYBIBYECIBTQ-XMGFYUGLSA-N
MW376.49 g/mol
LogP4.14
Rot. Bonds3

About methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate

methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate (PubChem CID 162888562) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate
PubChem CID162888562
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate
SMILESCOC[C@@H]1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C(=O)OC)CC/C=C(\C)CC[C@@H]21
InChIInChI=1S/C22H32O5/c1-15-7-5-9-17(21(23)26-4)10-6-8-16(2)13-20-18(12-11-15)19(14-25-3)22(24)27-20/h7-8,10,18-20H,5-6,9,11-14H2,1-4H3/b15-7+,16-8+,17-10-/t18-,19+,20+/m1/s1
InChIKeyBNSYBIBYECIBTQ-XMGFYUGLSA-N
XLogP4.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate?
The IUPAC name of methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate (CID 162888562) is methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate.
What is the SMILES notation for methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate?
The canonical SMILES for methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate is COC[C@@H]1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C(=O)OC)CC/C=C(\C)CC[C@@H]21.
What is the InChIKey of methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate?
The InChIKey is BNSYBIBYECIBTQ-XMGFYUGLSA-N. The full InChI is InChI=1S/C22H32O5/c1-15-7-5-9-17(21(23)26-4)10-6-8-16(2)13-20-18(12-11-15)19(14-25-3)22(24)27-20/h7-8,10,18-20H,5-6,9,11-14H2,1-4H3/b15-7+,16-8+,17-10-/t18-,19+,20+/m1/s1.
What are the key properties of methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate?
methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,6E,10Z,13E,15aS)-3-(methoxymethyl)-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,15,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylate is sourced from PubChem (CID 162888562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).