formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C21H31NO6 — CID 155940503

IUPACformic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCC(C)Oc1cccc(OCCN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c1.O=CO
InChIInChI=1S/C20H29NO4.CH2O2/c1-14(2)24-16-5-3-4-15(10-16)23-9-8-21-11-18-17(12-22)19-6-7-20(18,13-21)25-19;2-1-3/h3-5,10,14,17-19,22H,6-9,11-13H2,1-2H3;1H,(H,2,3)/t17-,18+,19+,20+;/m0./s1
InChIKeyHTMZWNVRRUBFLT-PFGQKEBJSA-N
MW393.48 g/mol
LogP2.03
Rot. Bonds7

About formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 155940503) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Nameformic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID155940503
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nameformic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCC(C)Oc1cccc(OCCN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c1.O=CO
InChIInChI=1S/C20H29NO4.CH2O2/c1-14(2)24-16-5-3-4-15(10-16)23-9-8-21-11-18-17(12-22)19-6-7-20(18,13-21)25-19;2-1-3/h3-5,10,14,17-19,22H,6-9,11-13H2,1-2H3;1H,(H,2,3)/t17-,18+,19+,20+;/m0./s1
InChIKeyHTMZWNVRRUBFLT-PFGQKEBJSA-N
XLogP2.03
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 155940503) is formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.
What is the SMILES notation for formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is CC(C)Oc1cccc(OCCN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c1.O=CO.
What is the InChIKey of formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is HTMZWNVRRUBFLT-PFGQKEBJSA-N. The full InChI is InChI=1S/C20H29NO4.CH2O2/c1-14(2)24-16-5-3-4-15(10-16)23-9-8-21-11-18-17(12-22)19-6-7-20(18,13-21)25-19;2-1-3/h3-5,10,14,17-19,22H,6-9,11-13H2,1-2H3;1H,(H,2,3)/t17-,18+,19+,20+;/m0./s1.
What are the key properties of formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 393.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 155940503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).