19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione

C30H38O5 — CID 162828862

IUPAC19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
SMILESC=C1C(C)C2C(Cc3ccccc3)CC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
InChIInChI=1S/C30H38O5/c1-19-9-7-13-24(31)15-16-27(33)35-30-25(14-8-10-19)29(34)21(3)20(2)28(30)23(18-26(30)32)17-22-11-5-4-6-12-22/h4-6,8,11-12,14-16,19-20,23-25,28-29,31,34H,3,7,9-10,13,17-18H2,1-2H3
InChIKeyJENNZALRPUAJST-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.58
Rot. Bonds2

About 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione

19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione (PubChem CID 162828862) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione.

Molecular Properties

Compound Name19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
PubChem CID162828862
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
SMILESC=C1C(C)C2C(Cc3ccccc3)CC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
InChIInChI=1S/C30H38O5/c1-19-9-7-13-24(31)15-16-27(33)35-30-25(14-8-10-19)29(34)21(3)20(2)28(30)23(18-26(30)32)17-22-11-5-4-6-12-22/h4-6,8,11-12,14-16,19-20,23-25,28-29,31,34H,3,7,9-10,13,17-18H2,1-2H3
InChIKeyJENNZALRPUAJST-UHFFFAOYSA-N
XLogP4.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The IUPAC name of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione (CID 162828862) is 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione.
What is the SMILES notation for 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The canonical SMILES for 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione is C=C1C(C)C2C(Cc3ccccc3)CC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O.
What is the InChIKey of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The InChIKey is JENNZALRPUAJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5/c1-19-9-7-13-24(31)15-16-27(33)35-30-25(14-8-10-19)29(34)21(3)20(2)28(30)23(18-26(30)32)17-22-11-5-4-6-12-22/h4-6,8,11-12,14-16,19-20,23-25,28-29,31,34H,3,7,9-10,13,17-18H2,1-2H3.
What are the key properties of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione has a molecular weight of 478.63 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione is sourced from PubChem (CID 162828862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).