1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol

C20H34O4 — CID 162935678

IUPAC1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
SMILESCC1=CCC(O)C2(C)CCC(C(C)C)(CC(O)C3(C)CCC1O3)O2
InChIInChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3
InChIKeyNQFSVTNYDHJLAT-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.35
Rot. Bonds1

About 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol

1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol (PubChem CID 162935678) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol.

Molecular Properties

Compound Name1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
PubChem CID162935678
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
SMILESCC1=CCC(O)C2(C)CCC(C(C)C)(CC(O)C3(C)CCC1O3)O2
InChIInChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3
InChIKeyNQFSVTNYDHJLAT-UHFFFAOYSA-N
XLogP3.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 130708375
(1S,3S,5S,8Z,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 162818961
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-thiol
CID 170568184
6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-ol
CID 85309005
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate
CID 171650402
(1S,2R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 145185480
(1R,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 98049728
(2S)-1-methyl-2-(2-methylpropoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 117060709
(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162845442
(7R,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
CID 5316317
1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 162979364
[(1R,2S,5Z,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 162934789

Frequently Asked Questions

What is the IUPAC name of 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
The IUPAC name of 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol (CID 162935678) is 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol.
What is the SMILES notation for 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
The canonical SMILES for 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol is CC1=CCC(O)C2(C)CCC(C(C)C)(CC(O)C3(C)CCC1O3)O2.
What is the InChIKey of 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
The InChIKey is NQFSVTNYDHJLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3.
What are the key properties of 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol has a molecular weight of 338.49 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol is sourced from PubChem (CID 162935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).