(4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C16H29NO2 — CID 145427098

IUPAC(4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESCCC1CC[C@@]2(C)OC(=O)CC2[C@@]1(C)CCCNC
InChIInChI=1S/C16H29NO2/c1-5-12-7-9-16(3)13(11-14(18)19-16)15(12,2)8-6-10-17-4/h12-13,17H,5-11H2,1-4H3/t12?,13?,15-,16+/m0/s1
InChIKeyPCXZBWKEFNTGNU-FPCDFSMTSA-N
MW267.41 g/mol
LogP3.13
Rot. Bonds5

About (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

(4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 145427098) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID145427098
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESCCC1CC[C@@]2(C)OC(=O)CC2[C@@]1(C)CCCNC
InChIInChI=1S/C16H29NO2/c1-5-12-7-9-16(3)13(11-14(18)19-16)15(12,2)8-6-10-17-4/h12-13,17H,5-11H2,1-4H3/t12?,13?,15-,16+/m0/s1
InChIKeyPCXZBWKEFNTGNU-FPCDFSMTSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 145427098) is (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is CCC1CC[C@@]2(C)OC(=O)CC2[C@@]1(C)CCCNC.
What is the InChIKey of (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is PCXZBWKEFNTGNU-FPCDFSMTSA-N. The full InChI is InChI=1S/C16H29NO2/c1-5-12-7-9-16(3)13(11-14(18)19-16)15(12,2)8-6-10-17-4/h12-13,17H,5-11H2,1-4H3/t12?,13?,15-,16+/m0/s1.
What are the key properties of (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 267.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR)-5-ethyl-4,7a-dimethyl-4-[3-(methylamino)propyl]-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 145427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).