4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal

C16H21NO3 — CID 129140885

IUPAC4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal
SMILESO=CCCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C16H21NO3/c18-9-2-1-7-17-8-10-20-16-14-11-13(19)5-3-12(14)4-6-15(16)17/h3,5,9,11,15-16,19H,1-2,4,6-8,10H2/t15-,16-/m1/s1
InChIKeyJSEYLIYCOXBFDZ-HZPDHXFCSA-N
MW275.35 g/mol
LogP2.06
Rot. Bonds4

About 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal

4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal (PubChem CID 129140885) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal.

Molecular Properties

Compound Name4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal
PubChem CID129140885
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal
SMILESO=CCCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C16H21NO3/c18-9-2-1-7-17-8-10-20-16-14-11-13(19)5-3-12(14)4-6-15(16)17/h3,5,9,11,15-16,19H,1-2,4,6-8,10H2/t15-,16-/m1/s1
InChIKeyJSEYLIYCOXBFDZ-HZPDHXFCSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal?
The IUPAC name of 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal (CID 129140885) is 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal.
What is the SMILES notation for 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal?
The canonical SMILES for 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal is O=CCCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21.
What is the InChIKey of 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal?
The InChIKey is JSEYLIYCOXBFDZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H21NO3/c18-9-2-1-7-17-8-10-20-16-14-11-13(19)5-3-12(14)4-6-15(16)17/h3,5,9,11,15-16,19H,1-2,4,6-8,10H2/t15-,16-/m1/s1.
What are the key properties of 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal?
4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal has a molecular weight of 275.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bR)-9-hydroxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]butanal is sourced from PubChem (CID 129140885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).