[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate

C22H34O4 — CID 177476306

IUPAC[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@]1(C)O[C@H]41
InChIInChI=1S/C22H34O4/c1-13(23)25-12-20(3)15-7-10-22-11-14(21(4)18(22)26-21)5-6-16(22)19(15,2)9-8-17(20)24/h14-18,24H,5-12H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyDXLGYYAKMBWZSN-DOJKHQBHSA-N
MW362.51 g/mol
LogP3.70
Rot. Bonds2

About [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate

[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate (PubChem CID 177476306) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
PubChem CID177476306
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@]1(C)O[C@H]41
InChIInChI=1S/C22H34O4/c1-13(23)25-12-20(3)15-7-10-22-11-14(21(4)18(22)26-21)5-6-16(22)19(15,2)9-8-17(20)24/h14-18,24H,5-12H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyDXLGYYAKMBWZSN-DOJKHQBHSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate with MolForge

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Related Compounds

5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-dione
CID 163066980
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
CID 162935178
(1S,4R,8S,9R,10S,13S,14R,16S)-8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one
CID 163001721
[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 5458777
(1S,4S,9S,10S,13S,14S,16R)-7-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadec-7-en-6-one
CID 163121951
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
CID 162962247
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
CID 44584558
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
CID 163043375
[(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicen-4a-yl]methyl acetate
CID 24754479
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate?
The IUPAC name of [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate (CID 177476306) is [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate is CC(=O)OC[C@]1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)[C@]1(C)O[C@H]41.
What is the InChIKey of [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate?
The InChIKey is DXLGYYAKMBWZSN-DOJKHQBHSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(23)25-12-20(3)15-7-10-22-11-14(21(4)18(22)26-21)5-6-16(22)19(15,2)9-8-17(20)24/h14-18,24H,5-12H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-/m1/s1.
What are the key properties of [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate?
[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate is sourced from PubChem (CID 177476306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).