2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol

C21H32O3 — CID 91292087

IUPAC2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol
SMILESC[C@]12CC=C3[C@@H](CCC4CC5OC5C[C@@H]34)[C@@H]1CC[C@@H]2CCOCO
InChIInChI=1S/C21H32O3/c1-21-8-6-15-16(18(21)5-3-14(21)7-9-23-12-22)4-2-13-10-19-20(24-19)11-17(13)15/h6,13-14,16-20,22H,2-5,7-12H2,1H3/t13?,14-,16-,17-,18+,19?,20?,21-/m1/s1
InChIKeyFCUYICRTKFKOPL-KPLOVNDESA-N
MW332.48 g/mol
LogP3.91
Rot. Bonds4

About 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol

2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol (PubChem CID 91292087) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol.

Molecular Properties

Compound Name2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol
PubChem CID91292087
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol
SMILESC[C@]12CC=C3[C@@H](CCC4CC5OC5C[C@@H]34)[C@@H]1CC[C@@H]2CCOCO
InChIInChI=1S/C21H32O3/c1-21-8-6-15-16(18(21)5-3-14(21)7-9-23-12-22)4-2-13-10-19-20(24-19)11-17(13)15/h6,13-14,16-20,22H,2-5,7-12H2,1H3/t13?,14-,16-,17-,18+,19?,20?,21-/m1/s1
InChIKeyFCUYICRTKFKOPL-KPLOVNDESA-N
XLogP3.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol with MolForge

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Related Compounds

(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol
CID 88653979
(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol
CID 22849487
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine
CID 142566753
(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol
CID 123229676
(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 118666734
4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
CID 150643429
(1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol
CID 163027893
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
(7Z)-3-ethyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene
CID 143236819
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol?
The IUPAC name of 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol (CID 91292087) is 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol.
What is the SMILES notation for 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol?
The canonical SMILES for 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol is C[C@]12CC=C3[C@@H](CCC4CC5OC5C[C@@H]34)[C@@H]1CC[C@@H]2CCOCO.
What is the InChIKey of 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol?
The InChIKey is FCUYICRTKFKOPL-KPLOVNDESA-N. The full InChI is InChI=1S/C21H32O3/c1-21-8-6-15-16(18(21)5-3-14(21)7-9-23-12-22)4-2-13-10-19-20(24-19)11-17(13)15/h6,13-14,16-20,22H,2-5,7-12H2,1H3/t13?,14-,16-,17-,18+,19?,20?,21-/m1/s1.
What are the key properties of 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol?
2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol has a molecular weight of 332.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,11S,12S,15R,16R)-16-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-yl]ethoxymethanol is sourced from PubChem (CID 91292087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).