(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione

C19H22O5 — CID 44567141

IUPAC(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)O[C@@H]2C(=O)[C@@H]4[C@H]13
InChIInChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17-,19+/m0/s1
InChIKeyPYPSGVNKYAOLQT-FHCMOIBZSA-N
MW330.38 g/mol
LogP1.69
Rot. Bonds1

About (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione

(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione (PubChem CID 44567141) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione.

Molecular Properties

Compound Name(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione
PubChem CID44567141
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)O[C@@H]2C(=O)[C@@H]4[C@H]13
InChIInChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17-,19+/m0/s1
InChIKeyPYPSGVNKYAOLQT-FHCMOIBZSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione 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

(1S,2S,4S,7R,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadecane-6,9,15-trione
CID 139048998
methyl 5-methyl-4-[(3-methyl-7,11-dioxo-2,6-dioxatetracyclo[6.3.1.03,10.05,9]dodecan-12-yl)methyl]-2-oxohex-5-enoate
CID 163107194
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
8,8-dimethyl-4,6-bis(prop-1-en-2-yl)bicyclo[5.1.0]octan-2-one
CID 91749847
(1S,3R,6E,9S,13S,17R)-17-hydroxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
CID 162852313
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
3-(furan-2-yl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 13032245
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32S,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 162800785
(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135941165

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione?
The IUPAC name of (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione (CID 44567141) is (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione.
What is the SMILES notation for (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione?
The canonical SMILES for (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione is C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)O[C@@H]2C(=O)[C@@H]4[C@H]13.
What is the InChIKey of (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione?
The InChIKey is PYPSGVNKYAOLQT-FHCMOIBZSA-N. The full InChI is InChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17-,19+/m0/s1.
What are the key properties of (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione?
(1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione has a molecular weight of 330.38 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,8S,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione is sourced from PubChem (CID 44567141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).