(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C20H31NO3 — CID 70692436

IUPAC(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1
InChIInChI=1S/C20H31NO3/c1-14-7-6-10-20(2)18(24-20)17-15(9-8-14)16(19(22)23-17)13-21-11-4-3-5-12-21/h7,15-18H,3-6,8-13H2,1-2H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyLKLFXWMFYTWMGH-KVIJGQROSA-N
MW333.47 g/mol
LogP3.31
Rot. Bonds2

About (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 70692436) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID70692436
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1
InChIInChI=1S/C20H31NO3/c1-14-7-6-10-20(2)18(24-20)17-15(9-8-14)16(19(22)23-17)13-21-11-4-3-5-12-21/h7,15-18H,3-6,8-13H2,1-2H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyLKLFXWMFYTWMGH-KVIJGQROSA-N
XLogP3.31
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Related Compounds

Dimethylaminoparthenolide
CID 129395999
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70681872
(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70683993
(1S,2R,4R,11S,12R)-12-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70683994
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70690269
Dimethyl amino parthenolide
CID 9926121
Dimethylamino Parthenolide
CID 71455957
(1S,2R,4R,11S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 52945794
(1R,3S,6S,7R,10S,11R)-3,12-dimethyl-7-(piperidin-1-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
CID 57327673
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70686120
(1S,2R,4R,11S,12R)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70692437
(1S,2R,4R,11S,12R)-12-[(4-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70694479

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 70692436) is (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is LKLFXWMFYTWMGH-KVIJGQROSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14-7-6-10-20(2)18(24-20)17-15(9-8-14)16(19(22)23-17)13-21-11-4-3-5-12-21/h7,15-18H,3-6,8-13H2,1-2H3/t15-,16-,17-,18+,20+/m0/s1.
What are the key properties of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 333.47 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 70692436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).