(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

C19H29NO4 — CID 6545889

IUPAC(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
SMILESC/C1=C\[C@@H](O)[C@@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@H]2CN1CCOCC1
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/b13-10+,14-5+/t15-,16+,17-,18+/m0/s1
InChIKeyKUNCFEZCZDSALJ-RZRTWDCGSA-N
MW335.44 g/mol
LogP1.91
Rot. Bonds2

About (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

(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 (PubChem CID 6545889) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6545889
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(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
SMILESC/C1=C\[C@@H](O)[C@@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@H]2CN1CCOCC1
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/b13-10+,14-5+/t15-,16+,17-,18+/m0/s1
InChIKeyKUNCFEZCZDSALJ-RZRTWDCGSA-N
XLogP1.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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
(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
(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
(3S,3aS,4R,4aR,5S,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7086980
(3aS,11aR)-10-methyl-3-methylidene-6-(morpholin-4-ylmethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 91570988
(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 154809209
(3aS,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131665214

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\[C@@H](O)[C@@H]2[C@H](C/C(C)=C/CC1)OC(=O)[C@H]2CN1CCOCC1.
What is the InChIKey of (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?
The InChIKey is KUNCFEZCZDSALJ-RZRTWDCGSA-N. 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/b13-10+,14-5+/t15-,16+,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.44 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).