(3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate

C30H46O7 — CID 102247217

IUPAC(3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCC1=C(C(=O)OC(=O)C2=C(C)CCC3(COC(C)(C)CO3)C2(C)C)C(C)(C)C2(CC1)COC(C)(C)CO2
InChIInChI=1S/C30H46O7/c1-19-11-13-29(17-33-25(3,4)15-35-29)27(7,8)21(19)23(31)37-24(32)22-20(2)12-14-30(28(22,9)10)18-34-26(5,6)16-36-30/h11-18H2,1-10H3
InChIKeyWLONRKXOJNJGMN-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.46
Rot. Bonds2

About (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate

(3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate (PubChem CID 102247217) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate.

Molecular Properties

Compound Name(3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate
PubChem CID102247217
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCC1=C(C(=O)OC(=O)C2=C(C)CCC3(COC(C)(C)CO3)C2(C)C)C(C)(C)C2(CC1)COC(C)(C)CO2
InChIInChI=1S/C30H46O7/c1-19-11-13-29(17-33-25(3,4)15-35-29)27(7,8)21(19)23(31)37-24(32)22-20(2)12-14-30(28(22,9)10)18-34-26(5,6)16-36-30/h11-18H2,1-10H3
InChIKeyWLONRKXOJNJGMN-UHFFFAOYSA-N
XLogP5.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The IUPAC name of (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate (CID 102247217) is (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate.
What is the SMILES notation for (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The canonical SMILES for (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate is CC1=C(C(=O)OC(=O)C2=C(C)CCC3(COC(C)(C)CO3)C2(C)C)C(C)(C)C2(CC1)COC(C)(C)CO2.
What is the InChIKey of (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The InChIKey is WLONRKXOJNJGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O7/c1-19-11-13-29(17-33-25(3,4)15-35-29)27(7,8)21(19)23(31)37-24(32)22-20(2)12-14-30(28(22,9)10)18-34-26(5,6)16-36-30/h11-18H2,1-10H3.
What are the key properties of (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
(3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate has a molecular weight of 518.69 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate is sourced from PubChem (CID 102247217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).