N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide

C21H31NO6 — CID 41412174

IUPACN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC[C@H]2COC3(CCCC3)O2)cc(OCC)c1OCC
InChIInChI=1S/C21H31NO6/c1-4-24-17-11-15(12-18(25-5-2)19(17)26-6-3)20(23)22-13-16-14-27-21(28-16)9-7-8-10-21/h11-12,16H,4-10,13-14H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyBHKPNRVXZAAPAO-INIZCTEOSA-N
MW393.48 g/mol
LogP3.30
Rot. Bonds9

About N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 41412174) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID41412174
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC[C@H]2COC3(CCCC3)O2)cc(OCC)c1OCC
InChIInChI=1S/C21H31NO6/c1-4-24-17-11-15(12-18(25-5-2)19(17)26-6-3)20(23)22-13-16-14-27-21(28-16)9-7-8-10-21/h11-12,16H,4-10,13-14H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyBHKPNRVXZAAPAO-INIZCTEOSA-N
XLogP3.30
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 41412174) is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC[C@H]2COC3(CCCC3)O2)cc(OCC)c1OCC.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is BHKPNRVXZAAPAO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31NO6/c1-4-24-17-11-15(12-18(25-5-2)19(17)26-6-3)20(23)22-13-16-14-27-21(28-16)9-7-8-10-21/h11-12,16H,4-10,13-14H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 393.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 41412174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).