11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione

C21H29NO6 — CID 73207834

IUPAC11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
SMILESCC1CCN(C2C3=CC(OC3=O)C3C(CC4(C)OC4C2O)OC(=O)C3C)CC1
InChIInChI=1S/C21H29NO6/c1-10-4-6-22(7-5-10)16-12-8-13(26-20(12)25)15-11(2)19(24)27-14(15)9-21(3)18(28-21)17(16)23/h8,10-11,13-18,23H,4-7,9H2,1-3H3
InChIKeyFLZJYNURWQWBNH-UHFFFAOYSA-N
MW391.46 g/mol
LogP1.04
Rot. Bonds1

About 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione

11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione (PubChem CID 73207834) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione.

Molecular Properties

Compound Name11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
PubChem CID73207834
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
SMILESCC1CCN(C2C3=CC(OC3=O)C3C(CC4(C)OC4C2O)OC(=O)C3C)CC1
InChIInChI=1S/C21H29NO6/c1-10-4-6-22(7-5-10)16-12-8-13(26-20(12)25)15-11(2)19(24)27-14(15)9-21(3)18(28-21)17(16)23/h8,10-11,13-18,23H,4-7,9H2,1-3H3
InChIKeyFLZJYNURWQWBNH-UHFFFAOYSA-N
XLogP1.04
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-thiophen-2-ylcarbamate
CID 10161796
[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] heptanoate
CID 10275637
(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
CID 15967082
[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]-thiophen-3-ylcarbamic acid
CID 87924822
[(1R,2R,6S,8S,10S,11R,12S)-12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl] N-(4-tert-butylphenyl)carbamate
CID 10207819
1-benzothiophen-3-yl-[12-(dimethylamino)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-11-yl]carbamic acid
CID 87924946
12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 91139094
11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione
CID 91427322
(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 162837504
(1S,2S,4R,6S,9R,10R,13S)-4,9-dimethyl-3,7,15-trioxatetracyclo[11.2.1.02,4.06,10]hexadecane-8,14-dione
CID 162907634
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
CID 162901617
(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 92961923

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The IUPAC name of 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione (CID 73207834) is 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione.
What is the SMILES notation for 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The canonical SMILES for 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione is CC1CCN(C2C3=CC(OC3=O)C3C(CC4(C)OC4C2O)OC(=O)C3C)CC1.
What is the InChIKey of 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The InChIKey is FLZJYNURWQWBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-10-4-6-22(7-5-10)16-12-8-13(26-20(12)25)15-11(2)19(24)27-14(15)9-21(3)18(28-21)17(16)23/h8,10-11,13-18,23H,4-7,9H2,1-3H3.
What are the key properties of 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione has a molecular weight of 391.46 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-3,8-dimethyl-12-(4-methylpiperidin-1-yl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione is sourced from PubChem (CID 73207834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).