(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one

C22H34O4 — CID 122177326

IUPAC(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one
SMILESCC[C@@H]1C[C@]23OC(=O)C(=C2O)[C@@H](O)[C@@H](C)C[C@H](C)CCC[C@]3(C)C=C1C
InChIInChI=1S/C22H34O4/c1-6-16-12-22-19(24)17(20(25)26-22)18(23)14(3)10-13(2)8-7-9-21(22,5)11-15(16)4/h11,13-14,16,18,23-24H,6-10,12H2,1-5H3/t13-,14+,16-,18+,21-,22+/m1/s1
InChIKeyYNFLDFCGSWUJDT-MREMGJDTSA-N
MW362.51 g/mol
LogP4.68
Rot. Bonds1

About (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one

(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one (PubChem CID 122177326) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one.

Molecular Properties

Compound Name(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one
PubChem CID122177326
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one
SMILESCC[C@@H]1C[C@]23OC(=O)C(=C2O)[C@@H](O)[C@@H](C)C[C@H](C)CCC[C@]3(C)C=C1C
InChIInChI=1S/C22H34O4/c1-6-16-12-22-19(24)17(20(25)26-22)18(23)14(3)10-13(2)8-7-9-21(22,5)11-15(16)4/h11,13-14,16,18,23-24H,6-10,12H2,1-5H3/t13-,14+,16-,18+,21-,22+/m1/s1
InChIKeyYNFLDFCGSWUJDT-MREMGJDTSA-N
XLogP4.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one?
The IUPAC name of (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one (CID 122177326) is (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one.
What is the SMILES notation for (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one?
The canonical SMILES for (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one is CC[C@@H]1C[C@]23OC(=O)C(=C2O)[C@@H](O)[C@@H](C)C[C@H](C)CCC[C@]3(C)C=C1C.
What is the InChIKey of (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one?
The InChIKey is YNFLDFCGSWUJDT-MREMGJDTSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-16-12-22-19(24)17(20(25)26-22)18(23)14(3)10-13(2)8-7-9-21(22,5)11-15(16)4/h11,13-14,16,18,23-24H,6-10,12H2,1-5H3/t13-,14+,16-,18+,21-,22+/m1/s1.
What are the key properties of (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one?
(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one has a molecular weight of 362.51 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one is sourced from PubChem (CID 122177326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).