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

C20H27NO3 — CID 24944968

IUPAC(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(/C(=O)N3CCCCC3)CC[C@H]12
InChIInChI=1S/C20H27NO3/c1-14-7-6-8-16(19(22)21-11-4-3-5-12-21)9-10-17-15(2)20(23)24-18(17)13-14/h8,13,17-18H,2-7,9-12H2,1H3/b14-13?,16-8+/t17-,18+/m1/s1
InChIKeySPNJKQHTHMDNDI-CIUSKEMFSA-N
MW329.44 g/mol
LogP3.54
Rot. Bonds1

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

(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 24944968) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID24944968
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(/C(=O)N3CCCCC3)CC[C@H]12
InChIInChI=1S/C20H27NO3/c1-14-7-6-8-16(19(22)21-11-4-3-5-12-21)9-10-17-15(2)20(23)24-18(17)13-14/h8,13,17-18H,2-7,9-12H2,1H3/b14-13?,16-8+/t17-,18+/m1/s1
InChIKeySPNJKQHTHMDNDI-CIUSKEMFSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 24944968) is (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@H]2C=C(C)CC/C=C(/C(=O)N3CCCCC3)CC[C@H]12.
What is the InChIKey of (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is SPNJKQHTHMDNDI-CIUSKEMFSA-N. The full InChI is InChI=1S/C20H27NO3/c1-14-7-6-8-16(19(22)21-11-4-3-5-12-21)9-10-17-15(2)20(23)24-18(17)13-14/h8,13,17-18H,2-7,9-12H2,1H3/b14-13?,16-8+/t17-,18+/m1/s1.
What are the key properties of (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 329.44 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 24944968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).