(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

C22H34O3 — CID 89245598

IUPAC(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESC=C(C)C[C@]1(C)C[C@@H](O)[C@]23C[C@@H]2CCC2(CCC(OC)C23)[C@@H](C)C1=O
InChIInChI=1S/C22H34O3/c1-13(2)10-20(4)12-17(23)22-11-15(22)6-8-21(14(3)19(20)24)9-7-16(25-5)18(21)22/h14-18,23H,1,6-12H2,2-5H3/t14-,15-,16?,17+,18?,20+,21?,22-/m0/s1
InChIKeyYQKDTCRNWBGTEK-OOWONVNWSA-N
MW346.51 g/mol
LogP4.14
Rot. Bonds3

About (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (PubChem CID 89245598) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
PubChem CID89245598
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESC=C(C)C[C@]1(C)C[C@@H](O)[C@]23C[C@@H]2CCC2(CCC(OC)C23)[C@@H](C)C1=O
InChIInChI=1S/C22H34O3/c1-13(2)10-20(4)12-17(23)22-11-15(22)6-8-21(14(3)19(20)24)9-7-16(25-5)18(21)22/h14-18,23H,1,6-12H2,2-5H3/t14-,15-,16?,17+,18?,20+,21?,22-/m0/s1
InChIKeyYQKDTCRNWBGTEK-OOWONVNWSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-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 (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The IUPAC name of (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (CID 89245598) is (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is C=C(C)C[C@]1(C)C[C@@H](O)[C@]23C[C@@H]2CCC2(CCC(OC)C23)[C@@H](C)C1=O.
What is the InChIKey of (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The InChIKey is YQKDTCRNWBGTEK-OOWONVNWSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(2)10-20(4)12-17(23)22-11-15(22)6-8-21(14(3)19(20)24)9-7-16(25-5)18(21)22/h14-18,23H,1,6-12H2,2-5H3/t14-,15-,16?,17+,18?,20+,21?,22-/m0/s1.
What are the key properties of (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
(2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one has a molecular weight of 346.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14S)-6-hydroxy-9-methoxy-2,4-dimethyl-4-(2-methylprop-2-enyl)tetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is sourced from PubChem (CID 89245598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).