(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol

C14H17NO3 — CID 148582812

IUPAC(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol
SMILESCOc1cccc2c1C[C@H]1O/C(=C\O)CN[C@@H]1C2
InChIInChI=1S/C14H17NO3/c1-17-13-4-2-3-9-5-12-14(6-11(9)13)18-10(8-16)7-15-12/h2-4,8,12,14-16H,5-7H2,1H3/b10-8-/t12-,14-/m1/s1
InChIKeyMZBOEGFMTDWCDY-CXJYXFFVSA-N
MW247.29 g/mol
LogP1.55
Rot. Bonds1

About (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol

(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol (PubChem CID 148582812) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol.

Molecular Properties

Compound Name(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol
PubChem CID148582812
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol
SMILESCOc1cccc2c1C[C@H]1O/C(=C\O)CN[C@@H]1C2
InChIInChI=1S/C14H17NO3/c1-17-13-4-2-3-9-5-12-14(6-11(9)13)18-10(8-16)7-15-12/h2-4,8,12,14-16H,5-7H2,1H3/b10-8-/t12-,14-/m1/s1
InChIKeyMZBOEGFMTDWCDY-CXJYXFFVSA-N
XLogP1.55
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol?
The IUPAC name of (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol (CID 148582812) is (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol.
What is the SMILES notation for (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol?
The canonical SMILES for (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol is COc1cccc2c1C[C@H]1O/C(=C\O)CN[C@@H]1C2.
What is the InChIKey of (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol?
The InChIKey is MZBOEGFMTDWCDY-CXJYXFFVSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-13-4-2-3-9-5-12-14(6-11(9)13)18-10(8-16)7-15-12/h2-4,8,12,14-16H,5-7H2,1H3/b10-8-/t12-,14-/m1/s1.
What are the key properties of (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol?
(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol has a molecular weight of 247.29 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol is sourced from PubChem (CID 148582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).