(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol

C20H34O2 — CID 10380462

IUPAC(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol
SMILESC/C1=C\CC[C@]2(C)OC(C)(C)[C@H](CC/C(C)=C/CC1)C[C@H]2O
InChIInChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17-14-18(21)20(5,13-7-10-15)22-19(17,3)4/h9-10,17-18,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+/t17-,18-,20+/m1/s1
InChIKeyQJAIARJGTZFFBW-SOZHJIDJSA-N
MW306.49 g/mol
LogP5.17
Rot. Bonds

About (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol

(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol (PubChem CID 10380462) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol.

Molecular Properties

Compound Name(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol
PubChem CID10380462
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol
SMILESC/C1=C\CC[C@]2(C)OC(C)(C)[C@H](CC/C(C)=C/CC1)C[C@H]2O
InChIInChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17-14-18(21)20(5,13-7-10-15)22-19(17,3)4/h9-10,17-18,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+/t17-,18-,20+/m1/s1
InChIKeyQJAIARJGTZFFBW-SOZHJIDJSA-N
XLogP5.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol with MolForge

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Related Compounds

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CID 9904641
(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
CID 122196279
(1R,2R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 132583591

Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol?
The IUPAC name of (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol (CID 10380462) is (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol.
What is the SMILES notation for (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol?
The canonical SMILES for (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol is C/C1=C\CC[C@]2(C)OC(C)(C)[C@H](CC/C(C)=C/CC1)C[C@H]2O.
What is the InChIKey of (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol?
The InChIKey is QJAIARJGTZFFBW-SOZHJIDJSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17-14-18(21)20(5,13-7-10-15)22-19(17,3)4/h9-10,17-18,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+/t17-,18-,20+/m1/s1.
What are the key properties of (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol?
(1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol has a molecular weight of 306.49 g/mol, XLogP of 5.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,12S,16R)-4,8,12,14,14-pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol is sourced from PubChem (CID 10380462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).