tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C33H50O7 — CID 21301986

IUPACtert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(OC=O)C(C3)C2OC1C1CCCOC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C33H50O7/c1-16-9-22-19-12-26(27(13-19)37-15-34)31(22)39-28(16)20-7-6-8-36-29(20)21-14-23-18-10-24(30(23)38-17(21)2)25(11-18)32(35)40-33(3,4)5/h15-31H,6-14H2,1-5H3
InChIKeyXNXFWNRALYLPCB-UHFFFAOYSA-N
MW558.76 g/mol
LogP5.18
Rot. Bonds5

About tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 21301986) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID21301986
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Nametert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(OC=O)C(C3)C2OC1C1CCCOC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C33H50O7/c1-16-9-22-19-12-26(27(13-19)37-15-34)31(22)39-28(16)20-7-6-8-36-29(20)21-14-23-18-10-24(30(23)38-17(21)2)25(11-18)32(35)40-33(3,4)5/h15-31H,6-14H2,1-5H3
InChIKeyXNXFWNRALYLPCB-UHFFFAOYSA-N
XLogP5.18
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 21301986) is tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(OC=O)C(C3)C2OC1C1CCCOC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C.
What is the InChIKey of tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is XNXFWNRALYLPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O7/c1-16-9-22-19-12-26(27(13-19)37-15-34)31(22)39-28(16)20-7-6-8-36-29(20)21-14-23-18-10-24(30(23)38-17(21)2)25(11-18)32(35)40-33(3,4)5/h15-31H,6-14H2,1-5H3.
What are the key properties of tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 558.76 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 21301986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).