2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]

C21H36O2 — CID 59523080

IUPAC2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]
SMILESCC(C)(C)C1CC2C3CC(C(C)(C)C)CC3C3(OCCO3)C2C1
InChIInChI=1S/C21H36O2/c1-19(2,3)13-9-15-16-10-14(20(4,5)6)12-18(16)21(17(15)11-13)22-7-8-23-21/h13-18H,7-12H2,1-6H3
InChIKeyJNXUXKYMYJKBKH-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.12
Rot. Bonds

About 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]

2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane] (PubChem CID 59523080) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane].

Molecular Properties

Compound Name2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]
PubChem CID59523080
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]
SMILESCC(C)(C)C1CC2C3CC(C(C)(C)C)CC3C3(OCCO3)C2C1
InChIInChI=1S/C21H36O2/c1-19(2,3)13-9-15-16-10-14(20(4,5)6)12-18(16)21(17(15)11-13)22-7-8-23-21/h13-18H,7-12H2,1-6H3
InChIKeyJNXUXKYMYJKBKH-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]?
The IUPAC name of 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane] (CID 59523080) is 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane].
What is the SMILES notation for 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]?
The canonical SMILES for 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane] is CC(C)(C)C1CC2C3CC(C(C)(C)C)CC3C3(OCCO3)C2C1.
What is the InChIKey of 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]?
The InChIKey is JNXUXKYMYJKBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-19(2,3)13-9-15-16-10-14(20(4,5)6)12-18(16)21(17(15)11-13)22-7-8-23-21/h13-18H,7-12H2,1-6H3.
What are the key properties of 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]?
2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane] has a molecular weight of 320.52 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane] is sourced from PubChem (CID 59523080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).