1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol

C20H30O3 — CID 162800845

IUPAC1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol
SMILESC=C(C)C1=CC=C(C)CCC2OC2(C)CCC2OC2(C)CC1O
InChIInChI=1S/C20H30O3/c1-13(2)15-8-6-14(3)7-9-17-19(4,22-17)11-10-18-20(5,23-18)12-16(15)21/h6,8,16-18,21H,1,7,9-12H2,2-5H3
InChIKeyXOQRLJYANAGGQG-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.08
Rot. Bonds1

About 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol

1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol (PubChem CID 162800845) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol.

Molecular Properties

Compound Name1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol
PubChem CID162800845
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol
SMILESC=C(C)C1=CC=C(C)CCC2OC2(C)CCC2OC2(C)CC1O
InChIInChI=1S/C20H30O3/c1-13(2)15-8-6-14(3)7-9-17-19(4,22-17)11-10-18-20(5,23-18)12-16(15)21/h6,8,16-18,21H,1,7,9-12H2,2-5H3
InChIKeyXOQRLJYANAGGQG-UHFFFAOYSA-N
XLogP4.08
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.08
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

1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 162979364
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
(1S,6S,8R,15R)-3,8,12-trimethyl-16-methylidene-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11-dien-15-ol
CID 162869434
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 75033991
(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 71508875
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586

Frequently Asked Questions

What is the IUPAC name of 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol?
The IUPAC name of 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol (CID 162800845) is 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol.
What is the SMILES notation for 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol?
The canonical SMILES for 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol is C=C(C)C1=CC=C(C)CCC2OC2(C)CCC2OC2(C)CC1O.
What is the InChIKey of 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol?
The InChIKey is XOQRLJYANAGGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)15-8-6-14(3)7-9-17-19(4,22-17)11-10-18-20(5,23-18)12-16(15)21/h6,8,16-18,21H,1,7,9-12H2,2-5H3.
What are the key properties of 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol?
1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol has a molecular weight of 318.46 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,12-trimethyl-9-prop-1-en-2-yl-5,16-dioxatricyclo[13.1.0.04,6]hexadeca-9,11-dien-8-ol is sourced from PubChem (CID 162800845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).