(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

C20H28O2 — CID 162980006

IUPAC(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC/C=C(\C)C[C@H]2OC(=O)C3=C2C(C)(C)[C@H](CC1)CC3
InChIInChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(19(21)22-17)11-10-15(9-8-13)20(18,3)4/h7,15,17H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,17-/m1/s1
InChIKeyPPAPBWPTYLVCDV-YOMXJOFGSA-N
MW300.44 g/mol
LogP5.11
Rot. Bonds

About (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (PubChem CID 162980006) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
PubChem CID162980006
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC/C=C(\C)C[C@H]2OC(=O)C3=C2C(C)(C)[C@H](CC1)CC3
InChIInChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(19(21)22-17)11-10-15(9-8-13)20(18,3)4/h7,15,17H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,17-/m1/s1
InChIKeyPPAPBWPTYLVCDV-YOMXJOFGSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The IUPAC name of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (CID 162980006) is (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.
What is the SMILES notation for (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is C=C1CC/C=C(\C)C[C@H]2OC(=O)C3=C2C(C)(C)[C@H](CC1)CC3.
What is the InChIKey of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The InChIKey is PPAPBWPTYLVCDV-YOMXJOFGSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-6-5-7-14(2)12-17-18-16(19(21)22-17)11-10-15(9-8-13)20(18,3)4/h7,15,17H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,17-/m1/s1.
What are the key properties of (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one has a molecular weight of 300.44 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is sourced from PubChem (CID 162980006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).