(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate

C22H34O7 — CID 74053734

IUPAC(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
SMILESCC(=O)OC1C(O)C2(O)C(C3OC3C2(C)C)C(C)(O)C2CCC3CC12CC3(C)O
InChIInChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3
InChIKeyIONWCZKSTMAXMV-UHFFFAOYSA-N
MW410.51 g/mol
LogP0.76
Rot. Bonds1

About (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate

(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate (PubChem CID 74053734) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate.

Molecular Properties

Compound Name(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
PubChem CID74053734
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate
SMILESCC(=O)OC1C(O)C2(O)C(C3OC3C2(C)C)C(C)(O)C2CCC3CC12CC3(C)O
InChIInChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3
InChIKeyIONWCZKSTMAXMV-UHFFFAOYSA-N
XLogP0.76
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4S,6R,8S,9R,10R,11S,14S,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
CID 154497357
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 3-hydroxy-2-methylbutanoate
CID 74399786
(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
CID 129010919
[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 16758011
[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 23251836
[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate
CID 11547615
[(1S,3R,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 15559576
[(1S,3S,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 137078284
(1R,2S,3R,6R,8S,10S,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol
CID 21124801
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol
CID 23251839
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
CID 3069511

Frequently Asked Questions

What is the IUPAC name of (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate?
The IUPAC name of (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate (CID 74053734) is (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate.
What is the SMILES notation for (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate?
The canonical SMILES for (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate is CC(=O)OC1C(O)C2(O)C(C3OC3C2(C)C)C(C)(O)C2CCC3CC12CC3(C)O.
What is the InChIKey of (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate?
The InChIKey is IONWCZKSTMAXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3.
What are the key properties of (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate?
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate has a molecular weight of 410.51 g/mol, XLogP of 0.76, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl) acetate is sourced from PubChem (CID 74053734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).