(1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione

C21H26O4 — CID 122463828

IUPAC(1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione
SMILESCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H]4OC(=O)O[C@@]43C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C21H26O4/c1-10-6-13-15-14(19(15,4)5)7-12(3)20(16(13)22)9-11(2)17-21(20,8-10)25-18(23)24-17/h6,9,12-15,17H,7-8H2,1-5H3/t12-,13+,14-,15+,17+,20+,21+/m1/s1
InChIKeyQJNFSRNAUJUNHX-YRLMPFQYSA-N
MW342.44 g/mol
LogP4.05
Rot. Bonds

About (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione

(1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione (PubChem CID 122463828) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione.

Molecular Properties

Compound Name(1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione
PubChem CID122463828
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione
SMILESCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H]4OC(=O)O[C@@]43C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C21H26O4/c1-10-6-13-15-14(19(15,4)5)7-12(3)20(16(13)22)9-11(2)17-21(20,8-10)25-18(23)24-17/h6,9,12-15,17H,7-8H2,1-5H3/t12-,13+,14-,15+,17+,20+,21+/m1/s1
InChIKeyQJNFSRNAUJUNHX-YRLMPFQYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-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

CID 12020879
CID 12020879
CID 157081
CID 157081
CID 11199190
CID 11199190
CID 72190768
CID 72190768
CID 134881802
CID 134881802
CID 164674168
CID 164674168
CID 177930435
CID 177930435
CID 578883
CID 578883
CID 101288136
CID 101288136
CID 59052769
CID 59052769
CID 88576283
CID 88576283
CID 88576284
CID 88576284

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
The IUPAC name of (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione (CID 122463828) is (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione.
What is the SMILES notation for (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
The canonical SMILES for (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione is CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@@H]4OC(=O)O[C@@]43C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
The InChIKey is QJNFSRNAUJUNHX-YRLMPFQYSA-N. The full InChI is InChI=1S/C21H26O4/c1-10-6-13-15-14(19(15,4)5)7-12(3)20(16(13)22)9-11(2)17-21(20,8-10)25-18(23)24-17/h6,9,12-15,17H,7-8H2,1-5H3/t12-,13+,14-,15+,17+,20+,21+/m1/s1.
What are the key properties of (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
(1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione has a molecular weight of 342.44 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,12S,13R,15R,17R)-3,10,14,14,17-pentamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione is sourced from PubChem (CID 122463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).