(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C23H40O7 — CID 162411987

IUPAC(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCOCCOCCOCCOCCC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C23H40O7/c1-22(2)16-29-23(30-17-22)14-18-13-21(24)19(20(18)15-23)5-4-6-26-9-10-28-12-11-27-8-7-25-3/h18-20H,4-17H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyUGGMKFCUBSNQFD-AQNXPRMDSA-N
MW428.57 g/mol
LogP2.85
Rot. Bonds13

About (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 162411987) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID162411987
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCOCCOCCOCCOCCC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C23H40O7/c1-22(2)16-29-23(30-17-22)14-18-13-21(24)19(20(18)15-23)5-4-6-26-9-10-28-12-11-27-8-7-25-3/h18-20H,4-17H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyUGGMKFCUBSNQFD-AQNXPRMDSA-N
XLogP2.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 162411987) is (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is COCCOCCOCCOCCC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is UGGMKFCUBSNQFD-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H40O7/c1-22(2)16-29-23(30-17-22)14-18-13-21(24)19(20(18)15-23)5-4-6-26-9-10-28-12-11-27-8-7-25-3/h18-20H,4-17H2,1-3H3/t18-,19-,20+/m1/s1.
What are the key properties of (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 428.57 g/mol, XLogP of 2.85, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 162411987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).