3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

C19H31NO4 — CID 3375214

IUPAC3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1CC2OC(=O)C(CN(CC)CC)C2C(O)C=C(C)CCC1O
InChIInChI=1S/C19H31NO4/c1-5-20(6-2)11-14-18-16(22)9-12(3)7-8-15(21)13(4)10-17(18)24-19(14)23/h9,14-18,21-22H,4-8,10-11H2,1-3H3
InChIKeyKYXWWFKDPOJXDL-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.89
Rot. Bonds4

About 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 3375214) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID3375214
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC=C1CC2OC(=O)C(CN(CC)CC)C2C(O)C=C(C)CCC1O
InChIInChI=1S/C19H31NO4/c1-5-20(6-2)11-14-18-16(22)9-12(3)7-8-15(21)13(4)10-17(18)24-19(14)23/h9,14-18,21-22H,4-8,10-11H2,1-3H3
InChIKeyKYXWWFKDPOJXDL-UHFFFAOYSA-N
XLogP1.89
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 162857666
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
(3R,3aS,4R,9E,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ium-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 7074959
(3R,3aR,4R,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6545889
(3R,3aR,4R,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ium-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 11872092
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
(3R,3aR,4S,5E,9E,11aS)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162890756
(3aS,4R,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155802441
(3aR,4R,5E,9R,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163075602
(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 75053405

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (CID 3375214) is 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is C=C1CC2OC(=O)C(CN(CC)CC)C2C(O)C=C(C)CCC1O.
What is the InChIKey of 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is KYXWWFKDPOJXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-5-20(6-2)11-14-18-16(22)9-12(3)7-8-15(21)13(4)10-17(18)24-19(14)23/h9,14-18,21-22H,4-8,10-11H2,1-3H3.
What are the key properties of 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one has a molecular weight of 337.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 3375214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).