(13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate

C22H30O7 — CID 163025714

IUPAC(13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate
SMILESCOC1C2=C(C)C3CC4(COC(C)=O)C(=O)OC5CCC(C)C1(C)C5(O)CC24O3
InChIInChI=1S/C22H30O7/c1-11-6-7-15-21(25)9-22-16(17(26-5)19(11,21)4)12(2)14(29-22)8-20(22,18(24)28-15)10-27-13(3)23/h11,14-15,17,25H,6-10H2,1-5H3
InChIKeyQXNJAAXCUBDQFV-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.91
Rot. Bonds3

About (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate

(13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate (PubChem CID 163025714) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate.

Molecular Properties

Compound Name(13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate
PubChem CID163025714
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate
SMILESCOC1C2=C(C)C3CC4(COC(C)=O)C(=O)OC5CCC(C)C1(C)C5(O)CC24O3
InChIInChI=1S/C22H30O7/c1-11-6-7-15-21(25)9-22-16(17(26-5)19(11,21)4)12(2)14(29-22)8-20(22,18(24)28-15)10-27-13(3)23/h11,14-15,17,25H,6-10H2,1-5H3
InChIKeyQXNJAAXCUBDQFV-UHFFFAOYSA-N
XLogP1.91
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate 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

(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
CID 163002488
2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
CID 163002487
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate
CID 124837022
[(1S,3S,8S,9S,10S,13R)-3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-methylprop-2-enoate
CID 177440655
(3-ethoxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl) 2-methylprop-2-enoate
CID 162998475
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255
[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 10491135
(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
CID 23425386
(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
CID 74051498

Frequently Asked Questions

What is the IUPAC name of (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate?
The IUPAC name of (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate (CID 163025714) is (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate.
What is the SMILES notation for (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate?
The canonical SMILES for (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate is COC1C2=C(C)C3CC4(COC(C)=O)C(=O)OC5CCC(C)C1(C)C5(O)CC24O3.
What is the InChIKey of (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate?
The InChIKey is QXNJAAXCUBDQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-11-6-7-15-21(25)9-22-16(17(26-5)19(11,21)4)12(2)14(29-22)8-20(22,18(24)28-15)10-27-13(3)23/h11,14-15,17,25H,6-10H2,1-5H3.
What are the key properties of (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate?
(13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate has a molecular weight of 406.48 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl)methyl acetate is sourced from PubChem (CID 163025714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).