(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C20H31NO2 — CID 23376413

IUPAC(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C/CC/C(C)=C/[C@@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1
InChIInChI=1S/C20H31NO2/c1-15-7-6-8-16(2)13-19-17(10-9-15)18(20(22)23-19)14-21-11-4-3-5-12-21/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7-,16-13+/t17-,18-,19-/m0/s1
InChIKeyDPDVRBJGMLTSMU-RBMJETAFSA-N
MW317.47 g/mol
LogP4.10
Rot. Bonds2

About (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 23376413) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID23376413
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC/C1=C/CC/C(C)=C/[C@@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1
InChIInChI=1S/C20H31NO2/c1-15-7-6-8-16(2)13-19-17(10-9-15)18(20(22)23-19)14-21-11-4-3-5-12-21/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7-,16-13+/t17-,18-,19-/m0/s1
InChIKeyDPDVRBJGMLTSMU-RBMJETAFSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

(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
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(1S,2S,4R,7Z,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71718431
(3S,3aR,6E,10E,14E,15aR)-3-(methoxymethyl)-6,10,14-trimethyl-3,3a,4,5,8,12,13,15a-octahydrocyclotetradeca[b]furan-2,9-dione
CID 23258660
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11302455
[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate
CID 162889728
(1S,2R,4R,11S,12R)-12-[(3,3-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70688251
(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163080327
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 23376413) is (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C/C1=C/CC/C(C)=C/[C@@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1.
What is the InChIKey of (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is DPDVRBJGMLTSMU-RBMJETAFSA-N. The full InChI is InChI=1S/C20H31NO2/c1-15-7-6-8-16(2)13-19-17(10-9-15)18(20(22)23-19)14-21-11-4-3-5-12-21/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7-,16-13+/t17-,18-,19-/m0/s1.
What are the key properties of (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 317.47 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 23376413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).