(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate

C30H46O7 — CID 15439103

IUPAC(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCC1=C(C(=O)OC(=O)C2=C(C)CCC3(OCC(C)(C)CO3)C2(C)C)C(C)(C)C2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C30H46O7/c1-19-11-13-29(33-15-25(3,4)16-34-29)27(7,8)21(19)23(31)37-24(32)22-20(2)12-14-30(28(22,9)10)35-17-26(5,6)18-36-30/h11-18H2,1-10H3
InChIKeyKBVPECTVIQTTNQ-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.87
Rot. Bonds2

About (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate

(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate (PubChem CID 15439103) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate.

Molecular Properties

Compound Name(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
PubChem CID15439103
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCC1=C(C(=O)OC(=O)C2=C(C)CCC3(OCC(C)(C)CO3)C2(C)C)C(C)(C)C2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C30H46O7/c1-19-11-13-29(33-15-25(3,4)16-34-29)27(7,8)21(19)23(31)37-24(32)22-20(2)12-14-30(28(22,9)10)35-17-26(5,6)18-36-30/h11-18H2,1-10H3
InChIKeyKBVPECTVIQTTNQ-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate with MolForge

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Related Compounds

Methyl 3,3,7,7,9-pentamethyl-1,5-dioxaspiro[5.5]undec-8-ene-8-carboxylate
CID 11065915
Methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
CID 10923075
ethyl 5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate
CID 11045054
ethyl (7'aS)-5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate
CID 101024678
3,3,9,11,11-Pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid
CID 102007337
(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

Frequently Asked Questions

What is the IUPAC name of (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The IUPAC name of (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate (CID 15439103) is (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate.
What is the SMILES notation for (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The canonical SMILES for (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate is CC1=C(C(=O)OC(=O)C2=C(C)CCC3(OCC(C)(C)CO3)C2(C)C)C(C)(C)C2(CC1)OCC(C)(C)CO2.
What is the InChIKey of (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The InChIKey is KBVPECTVIQTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O7/c1-19-11-13-29(33-15-25(3,4)16-34-29)27(7,8)21(19)23(31)37-24(32)22-20(2)12-14-30(28(22,9)10)35-17-26(5,6)18-36-30/h11-18H2,1-10H3.
What are the key properties of (3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate has a molecular weight of 518.69 g/mol, XLogP of 5.87, 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-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate is sourced from PubChem (CID 15439103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).