(6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole

C20H27NO — CID 155521250

IUPAC(6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c1ccc1ncoc21
InChIInChI=1S/C20H27NO/c1-13(2)6-5-7-14(3)16-9-8-15(4)19-17(16)10-11-18-20(19)22-12-21-18/h6,10-12,14-16H,5,7-9H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyBVISKKPIEVKNMK-ARFHVFGLSA-N
MW297.44 g/mol
LogP6.19
Rot. Bonds4

About (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole

(6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole (PubChem CID 155521250) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name(6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
PubChem CID155521250
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c1ccc1ncoc21
InChIInChI=1S/C20H27NO/c1-13(2)6-5-7-14(3)16-9-8-15(4)19-17(16)10-11-18-20(19)22-12-21-18/h6,10-12,14-16H,5,7-9H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyBVISKKPIEVKNMK-ARFHVFGLSA-N
XLogP6.19
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 56.19
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 (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?
The IUPAC name of (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole (CID 155521250) is (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole.
What is the SMILES notation for (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?
The canonical SMILES for (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole is CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c1ccc1ncoc21.
What is the InChIKey of (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?
The InChIKey is BVISKKPIEVKNMK-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H27NO/c1-13(2)6-5-7-14(3)16-9-8-15(4)19-17(16)10-11-18-20(19)22-12-21-18/h6,10-12,14-16H,5,7-9H2,1-4H3/t14-,15+,16+/m0/s1.
What are the key properties of (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole?
(6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole has a molecular weight of 297.44 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole is sourced from PubChem (CID 155521250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).