14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one

C21H34O3 — CID 157269172

IUPAC14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
SMILESCC12CCC3OC3(C)CCC3C(C)(O)C(=O)CC(CC1C2)C3(C)C
InChIInChI=1S/C21H34O3/c1-18(2)13-10-14-12-19(14,3)8-7-17-20(4,24-17)9-6-15(18)21(5,23)16(22)11-13/h13-15,17,23H,6-12H2,1-5H3
InChIKeyQYVGQVOROLCLPV-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.12
Rot. Bonds

About 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one

14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one (PubChem CID 157269172) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one.

Molecular Properties

Compound Name14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
PubChem CID157269172
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
SMILESCC12CCC3OC3(C)CCC3C(C)(O)C(=O)CC(CC1C2)C3(C)C
InChIInChI=1S/C21H34O3/c1-18(2)13-10-14-12-19(14,3)8-7-17-20(4,24-17)9-6-15(18)21(5,23)16(22)11-13/h13-15,17,23H,6-12H2,1-5H3
InChIKeyQYVGQVOROLCLPV-UHFFFAOYSA-N
XLogP4.12
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
CID 45028614
5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 46212697
[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
CID 46212698
4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-ol
CID 5024745
(1S,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468510
(1R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468509
(1R,3S,5S,8S,10S,13S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-one
CID 118711024
(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 142891159
(1R,2S,6R,7S)-2,7-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 11876871
[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143507692
[(1R,3R,5R,8S,10S,12R,13S)-5,17,17-trimethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
CID 163058875
(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
CID 162988796

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The IUPAC name of 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one (CID 157269172) is 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one.
What is the SMILES notation for 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The canonical SMILES for 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one is CC12CCC3OC3(C)CCC3C(C)(O)C(=O)CC(CC1C2)C3(C)C.
What is the InChIKey of 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
The InChIKey is QYVGQVOROLCLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-18(2)13-10-14-12-19(14,3)8-7-17-20(4,24-17)9-6-15(18)21(5,23)16(22)11-13/h13-15,17,23H,6-12H2,1-5H3.
What are the key properties of 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one?
14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one has a molecular weight of 334.50 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one is sourced from PubChem (CID 157269172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).