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

C20H34O — CID 24755567

IUPAC(1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
SMILESCCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
InChIInChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1
InChIKeyVLTVWKKPNYFSMO-NEYBVYDXSA-N
MW290.49 g/mol
LogP5.60
Rot. Bonds4

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

(1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene (PubChem CID 24755567) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene.

Molecular Properties

Compound Name(1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
PubChem CID24755567
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
SMILESCCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
InChIInChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1
InChIKeyVLTVWKKPNYFSMO-NEYBVYDXSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.60
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-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
The IUPAC name of (1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene (CID 24755567) is (1R,8S)-5-(1-methoxybutan-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-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
The canonical SMILES for (1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene is CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1.
What is the InChIKey of (1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
The InChIKey is VLTVWKKPNYFSMO-NEYBVYDXSA-N. The full InChI is InChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1.
What are the key properties of (1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene?
(1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene has a molecular weight of 290.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-5-(1-methoxybutan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene is sourced from PubChem (CID 24755567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).