(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one

C25H36O3 — CID 118737362

IUPAC(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one
SMILESC=C1/C=C\[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O[C@@H]2C=C(C)C(=O)C[C@H]12
InChIInChI=1S/C25H36O3/c1-15-8-9-21-24(5)11-7-10-23(3,4)22(24)19(27)14-25(21,6)28-20-12-16(2)18(26)13-17(15)20/h8-9,12,17,19-22,27H,1,7,10-11,13-14H2,2-6H3/b9-8-/t17-,19-,20-,21-,22+,24-,25-/m1/s1
InChIKeyMCJGRVQJFUAGKS-BMFJUFTASA-N
MW384.56 g/mol
LogP5.01
Rot. Bonds

About (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one

(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one (PubChem CID 118737362) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one.

Molecular Properties

Compound Name(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one
PubChem CID118737362
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one
SMILESC=C1/C=C\[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O[C@@H]2C=C(C)C(=O)C[C@H]12
InChIInChI=1S/C25H36O3/c1-15-8-9-21-24(5)11-7-10-23(3,4)22(24)19(27)14-25(21,6)28-20-12-16(2)18(26)13-17(15)20/h8-9,12,17,19-22,27H,1,7,10-11,13-14H2,2-6H3/b9-8-/t17-,19-,20-,21-,22+,24-,25-/m1/s1
InChIKeyMCJGRVQJFUAGKS-BMFJUFTASA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one?
The IUPAC name of (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one (CID 118737362) is (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one.
What is the SMILES notation for (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one?
The canonical SMILES for (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one is C=C1/C=C\[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O[C@@H]2C=C(C)C(=O)C[C@H]12.
What is the InChIKey of (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one?
The InChIKey is MCJGRVQJFUAGKS-BMFJUFTASA-N. The full InChI is InChI=1S/C25H36O3/c1-15-8-9-21-24(5)11-7-10-23(3,4)22(24)19(27)14-25(21,6)28-20-12-16(2)18(26)13-17(15)20/h8-9,12,17,19-22,27H,1,7,10-11,13-14H2,2-6H3/b9-8-/t17-,19-,20-,21-,22+,24-,25-/m1/s1.
What are the key properties of (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one?
(1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one has a molecular weight of 384.56 g/mol, XLogP of 5.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,10Z,12R,13S,18S,19R)-19-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.03,8.013,18]icosa-4,10-dien-6-one is sourced from PubChem (CID 118737362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).