(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

C19H32O — CID 24755532

IUPAC(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
SMILESCOCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
InChIInChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1
InChIKeyOATGSVTXJNCBBR-YYVQVQHNSA-N
MW276.46 g/mol
LogP5.21
Rot. Bonds3

About (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene (PubChem CID 24755532) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene.

Molecular Properties

Compound Name(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
PubChem CID24755532
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
SMILESCOCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
InChIInChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1
InChIKeyOATGSVTXJNCBBR-YYVQVQHNSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.21
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 (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
The IUPAC name of (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene (CID 24755532) is (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene.
What is the SMILES notation for (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
The canonical SMILES for (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene is COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1.
What is the InChIKey of (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
The InChIKey is OATGSVTXJNCBBR-YYVQVQHNSA-N. The full InChI is InChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1.
What are the key properties of (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene has a molecular weight of 276.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene is sourced from PubChem (CID 24755532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).