(2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

C23H38O4 — CID 89245575

IUPAC(2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCCC[C@]1(C)C[C@@H](OCOC)[C@]23C[C@@H]2CCC2(CCC(OC)C23)[C@@H](C)C1=O
InChIInChI=1S/C23H38O4/c1-6-9-21(3)13-18(27-14-25-4)23-12-16(23)7-10-22(15(2)20(21)24)11-8-17(26-5)19(22)23/h15-19H,6-14H2,1-5H3/t15-,16-,17?,18+,19?,21+,22?,23-/m0/s1
InChIKeyKJLQPDQGCOFBQM-BUMAEXNGSA-N
MW378.55 g/mol
LogP4.60
Rot. Bonds6

About (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

(2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (PubChem CID 89245575) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
PubChem CID89245575
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCCC[C@]1(C)C[C@@H](OCOC)[C@]23C[C@@H]2CCC2(CCC(OC)C23)[C@@H](C)C1=O
InChIInChI=1S/C23H38O4/c1-6-9-21(3)13-18(27-14-25-4)23-12-16(23)7-10-22(15(2)20(21)24)11-8-17(26-5)19(22)23/h15-19H,6-14H2,1-5H3/t15-,16-,17?,18+,19?,21+,22?,23-/m0/s1
InChIKeyKJLQPDQGCOFBQM-BUMAEXNGSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The IUPAC name of (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (CID 89245575) is (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is CCC[C@]1(C)C[C@@H](OCOC)[C@]23C[C@@H]2CCC2(CCC(OC)C23)[C@@H](C)C1=O.
What is the InChIKey of (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The InChIKey is KJLQPDQGCOFBQM-BUMAEXNGSA-N. The full InChI is InChI=1S/C23H38O4/c1-6-9-21(3)13-18(27-14-25-4)23-12-16(23)7-10-22(15(2)20(21)24)11-8-17(26-5)19(22)23/h15-19H,6-14H2,1-5H3/t15-,16-,17?,18+,19?,21+,22?,23-/m0/s1.
What are the key properties of (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
(2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one has a molecular weight of 378.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14S)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyl-4-propyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is sourced from PubChem (CID 89245575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).