(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

C19H30NO4+ — CID 11872092

IUPAC(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
SMILESCC1=C[C@@H](O)[C@@H]2[C@H](CC(C)=CCC1)OC(=O)[C@H]2C[NH+]1CCOCC1
InChIInChI=1S/C19H29NO4/c1-13-4-3-5-14(2)11-17-18(16(21)10-13)15(19(22)24-17)12-20-6-8-23-9-7-20/h5,10,15-18,21H,3-4,6-9,11-12H2,1-2H3/p+1/t15-,16+,17-,18+/m0/s1
InChIKeyKUNCFEZCZDSALJ-XWTMOSNGSA-O
MW336.45 g/mol
LogP0.50
Rot. Bonds2

About (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

(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 (PubChem CID 11872092) has the molecular formula C19H30NO4+ and a molecular weight of 336.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11872092
Molecular FormulaC19H30NO4+
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name(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
SMILESCC1=C[C@@H](O)[C@@H]2[C@H](CC(C)=CCC1)OC(=O)[C@H]2C[NH+]1CCOCC1
InChIInChI=1S/C19H29NO4/c1-13-4-3-5-14(2)11-17-18(16(21)10-13)15(19(22)24-17)12-20-6-8-23-9-7-20/h5,10,15-18,21H,3-4,6-9,11-12H2,1-2H3/p+1/t15-,16+,17-,18+/m0/s1
InChIKeyKUNCFEZCZDSALJ-XWTMOSNGSA-O
XLogP0.50
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(3S,3aR,4S,5E,11aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carboxylic acid
CID 163184313
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
(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
3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 3375214
4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 71439886
(1S,3S,5R,15R,18R)-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162957229
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3950863
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@H](O)[C@@H]2[C@H](CC(C)=CCC1)OC(=O)[C@H]2C[NH+]1CCOCC1.
What is the InChIKey of (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?
The InChIKey is KUNCFEZCZDSALJ-XWTMOSNGSA-O. The full InChI is InChI=1S/C19H29NO4/c1-13-4-3-5-14(2)11-17-18(16(21)10-13)15(19(22)24-17)12-20-6-8-23-9-7-20/h5,10,15-18,21H,3-4,6-9,11-12H2,1-2H3/p+1/t15-,16+,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.45 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11872092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).