[(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate

C19H25NO4 — CID 68904653

IUPAC[(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate
SMILESC=C1C(=O)OC2/C=C(\C)CC/C=C(\COC(=O)NC3CC3)CC[C@H]12
InChIInChI=1S/C19H25NO4/c1-12-4-3-5-14(11-23-19(22)20-15-7-8-15)6-9-16-13(2)18(21)24-17(16)10-12/h5,10,15-17H,2-4,6-9,11H2,1H3,(H,20,22)/b12-10+,14-5-/t16-,17?/m1/s1
InChIKeyLMEZMAJKCZKTRZ-CZUMADJNSA-N
MW331.41 g/mol
LogP3.42
Rot. Bonds3

About [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate

[(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate (PubChem CID 68904653) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate.

Molecular Properties

Compound Name[(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate
PubChem CID68904653
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate
SMILESC=C1C(=O)OC2/C=C(\C)CC/C=C(\COC(=O)NC3CC3)CC[C@H]12
InChIInChI=1S/C19H25NO4/c1-12-4-3-5-14(11-23-19(22)20-15-7-8-15)6-9-16-13(2)18(21)24-17(16)10-12/h5,10,15-17H,2-4,6-9,11H2,1H3,(H,20,22)/b12-10+,14-5-/t16-,17?/m1/s1
InChIKeyLMEZMAJKCZKTRZ-CZUMADJNSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate?
The IUPAC name of [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate (CID 68904653) is [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate.
What is the SMILES notation for [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate?
The canonical SMILES for [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate is C=C1C(=O)OC2/C=C(\C)CC/C=C(\COC(=O)NC3CC3)CC[C@H]12.
What is the InChIKey of [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate?
The InChIKey is LMEZMAJKCZKTRZ-CZUMADJNSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-4-3-5-14(11-23-19(22)20-15-7-8-15)6-9-16-13(2)18(21)24-17(16)10-12/h5,10,15-17H,2-4,6-9,11H2,1H3,(H,20,22)/b12-10+,14-5-/t16-,17?/m1/s1.
What are the key properties of [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate?
[(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate has a molecular weight of 331.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6Z,10E)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate is sourced from PubChem (CID 68904653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).