(1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol

C21H34O3 — CID 163111465

IUPAC(1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
SMILESCC(C)(C)C1=C[C@H](O)[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C21H34O3/c1-18(2,3)14-11-15(22)19(4)12-17-21(6,24-17)10-8-16-20(5,23-16)9-7-13(14)19/h11,13,15-17,22H,7-10,12H2,1-6H3/t13-,15+,16-,17-,19+,20-,21-/m1/s1
InChIKeyNELYVYNLBHTMHZ-GLZXSBSOSA-N
MW334.50 g/mol
LogP4.24
Rot. Bonds

About (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol

(1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol (PubChem CID 163111465) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol.

Molecular Properties

Compound Name(1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
PubChem CID163111465
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
SMILESCC(C)(C)C1=C[C@H](O)[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C21H34O3/c1-18(2,3)14-11-15(22)19(4)12-17-21(6,24-17)10-8-16-20(5,23-16)9-7-13(14)19/h11,13,15-17,22H,7-10,12H2,1-6H3/t13-,15+,16-,17-,19+,20-,21-/m1/s1
InChIKeyNELYVYNLBHTMHZ-GLZXSBSOSA-N
XLogP4.24
TPSA45.29 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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol with MolForge

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Related Compounds

[(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-4-yl]methanol
CID 53495361
(1S,3R,5R,8R,10R,13S,15S)-1,5,10-trimethyl-14-propan-2-ylidene-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadecan-15-ol
CID 164628911
Knightol
CID 44480981
(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
CID 122196280
Asperdiol
CID 5358793
(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
CID 164622602
(1S,4S,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
CID 10064750
(1S,4R,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
CID 10471391
Pacificin A
CID 11472281
Pacificin B
CID 11738798
(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
CID 12039041
Sinugibberol
CID 21585428

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
The IUPAC name of (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol (CID 163111465) is (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol.
What is the SMILES notation for (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
The canonical SMILES for (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol is CC(C)(C)C1=C[C@H](O)[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12.
What is the InChIKey of (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
The InChIKey is NELYVYNLBHTMHZ-GLZXSBSOSA-N. The full InChI is InChI=1S/C21H34O3/c1-18(2,3)14-11-15(22)19(4)12-17-21(6,24-17)10-8-16-20(5,23-16)9-7-13(14)19/h11,13,15-17,22H,7-10,12H2,1-6H3/t13-,15+,16-,17-,19+,20-,21-/m1/s1.
What are the key properties of (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
(1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol has a molecular weight of 334.50 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8R,10R,13R,16S)-14-tert-butyl-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol is sourced from PubChem (CID 163111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).