(3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C20H29NO3 — CID 59670600

IUPAC(3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/COC(C)NC3CC3)CC[C@@H]12
InChIInChI=1S/C20H29NO3/c1-13-5-4-6-16(12-23-15(3)21-17-8-9-17)7-10-18-14(2)20(22)24-19(18)11-13/h6,11,15,17-19,21H,2,4-5,7-10,12H2,1,3H3/b13-11+,16-6+/t15?,18-,19+/m0/s1
InChIKeyRNWOJRVNMMAPEE-QIFZFHKFSA-N
MW331.46 g/mol
LogP3.65
Rot. Bonds5

About (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 59670600) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID59670600
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/COC(C)NC3CC3)CC[C@@H]12
InChIInChI=1S/C20H29NO3/c1-13-5-4-6-16(12-23-15(3)21-17-8-9-17)7-10-18-14(2)20(22)24-19(18)11-13/h6,11,15,17-19,21H,2,4-5,7-10,12H2,1,3H3/b13-11+,16-6+/t15?,18-,19+/m0/s1
InChIKeyRNWOJRVNMMAPEE-QIFZFHKFSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 59670600) is (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/COC(C)NC3CC3)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is RNWOJRVNMMAPEE-QIFZFHKFSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-5-4-6-16(12-23-15(3)21-17-8-9-17)7-10-18-14(2)20(22)24-19(18)11-13/h6,11,15,17-19,21H,2,4-5,7-10,12H2,1,3H3/b13-11+,16-6+/t15?,18-,19+/m0/s1.
What are the key properties of (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 331.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-6-[1-(cyclopropylamino)ethoxymethyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 59670600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).