(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C22H32O — CID 102580917

IUPAC(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCCCCCCCCCCCC[C@]12C=C[C@H](O1)c1ccccc12
InChIInChI=1S/C22H32O/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-21(23-22)19-14-11-12-15-20(19)22/h11-12,14-16,18,21H,2-10,13,17H2,1H3/t21-,22+/m0/s1
InChIKeyNYGRXUOJVVFTDR-FCHUYYIVSA-N
MW312.50 g/mol
LogP6.83
Rot. Bonds11

About (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 102580917) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID102580917
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCCCCCCCCCCCC[C@]12C=C[C@H](O1)c1ccccc12
InChIInChI=1S/C22H32O/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-21(23-22)19-14-11-12-15-20(19)22/h11-12,14-16,18,21H,2-10,13,17H2,1H3/t21-,22+/m0/s1
InChIKeyNYGRXUOJVVFTDR-FCHUYYIVSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 71398355
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
tert-butyl-[(1S,8R)-8-butyl-5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl]-dimethylsilane
CID 25105525
1-hexyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine
CID 115419755
disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate
CID 101117677
2-(1-hexyl-6-hydroxycyclohexa-2,4-dien-1-yl)phenol
CID 87513439
4-methyl-1-pentyl-3,4-dihydro-2H-naphthalen-1-ol
CID 115419566
5-heptyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147147
CID 173460801
CID 173460801
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
(9-hexylxanthen-9-yl)methanol
CID 59778269

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 102580917) is (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is CCCCCCCCCCCC[C@]12C=C[C@H](O1)c1ccccc12.
What is the InChIKey of (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is NYGRXUOJVVFTDR-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H32O/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-21(23-22)19-14-11-12-15-20(19)22/h11-12,14-16,18,21H,2-10,13,17H2,1H3/t21-,22+/m0/s1.
What are the key properties of (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 312.50 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 102580917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).