5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C26H38O5 — CID 155035440

IUPAC5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC1(C)COC2(CC3CC(=CCC4COC5(CC6CC(=O)CC6C5)OC4)CC3C2)OC1
InChIInChI=1S/C26H38O5/c1-24(2)15-30-26(31-16-24)9-19-5-17(6-20(19)10-26)3-4-18-13-28-25(29-14-18)11-21-7-23(27)8-22(21)12-25/h3,18-22H,4-16H2,1-2H3
InChIKeyMSVSXMZGBSWDCZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.64
Rot. Bonds2

About 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 155035440) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID155035440
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC1(C)COC2(CC3CC(=CCC4COC5(CC6CC(=O)CC6C5)OC4)CC3C2)OC1
InChIInChI=1S/C26H38O5/c1-24(2)15-30-26(31-16-24)9-19-5-17(6-20(19)10-26)3-4-18-13-28-25(29-14-18)11-21-7-23(27)8-22(21)12-25/h3,18-22H,4-16H2,1-2H3
InChIKeyMSVSXMZGBSWDCZ-UHFFFAOYSA-N
XLogP4.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[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 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 155035440) is 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is CC1(C)COC2(CC3CC(=CCC4COC5(CC6CC(=O)CC6C5)OC4)CC3C2)OC1.
What is the InChIKey of 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is MSVSXMZGBSWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-24(2)15-30-26(31-16-24)9-19-5-17(6-20(19)10-26)3-4-18-13-28-25(29-14-18)11-21-7-23(27)8-22(21)12-25/h3,18-22H,4-16H2,1-2H3.
What are the key properties of 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 430.59 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-(5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene)ethyl]spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 155035440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).