(1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene

C20H32O — CID 171119628

IUPAC(1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene
SMILESC=C1CC/C=C(\C)C[C@H]2OC(C)(C)[C@H]3CC[C@@](C)(CC1)[C@H]23
InChIInChI=1S/C20H32O/c1-14-7-6-8-15(2)13-17-18-16(19(3,4)21-17)10-12-20(18,5)11-9-14/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18-,20+/m0/s1
InChIKeyYCEYWRWRZHHNCF-ZOWFOJILSA-N
MW288.48 g/mol
LogP5.66
Rot. Bonds

About (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene

(1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene (PubChem CID 171119628) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene.

Molecular Properties

Compound Name(1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene
PubChem CID171119628
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene
SMILESC=C1CC/C=C(\C)C[C@H]2OC(C)(C)[C@H]3CC[C@@](C)(CC1)[C@H]23
InChIInChI=1S/C20H32O/c1-14-7-6-8-15(2)13-17-18-16(19(3,4)21-17)10-12-20(18,5)11-9-14/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18-,20+/m0/s1
InChIKeyYCEYWRWRZHHNCF-ZOWFOJILSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene?
The IUPAC name of (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene (CID 171119628) is (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene.
What is the SMILES notation for (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene?
The canonical SMILES for (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene is C=C1CC/C=C(\C)C[C@H]2OC(C)(C)[C@H]3CC[C@@](C)(CC1)[C@H]23.
What is the InChIKey of (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene?
The InChIKey is YCEYWRWRZHHNCF-ZOWFOJILSA-N. The full InChI is InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-17-18-16(19(3,4)21-17)10-12-20(18,5)11-9-14/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18-,20+/m0/s1.
What are the key properties of (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene?
(1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene has a molecular weight of 288.48 g/mol, XLogP of 5.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7E,10R,13S,16R)-1,8,12,12-tetramethyl-4-methylidene-11-oxatricyclo[8.5.1.013,16]hexadec-7-ene is sourced from PubChem (CID 171119628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).