tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate

C26H40O6 — CID 46915611

IUPACtert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate
SMILESCC(C)[C@H]1CC2(OCCO2)C2=CC(=O)[C@@](C)(CCC(=O)CC(=O)OC(C)(C)C)CC[C@@]21C
InChIInChI=1S/C26H40O6/c1-17(2)19-16-26(30-12-13-31-26)20-15-21(28)24(6,10-11-25(19,20)7)9-8-18(27)14-22(29)32-23(3,4)5/h15,17,19H,8-14,16H2,1-7H3/t19-,24+,25-/m1/s1
InChIKeyFRQQPCZFKZVICF-BTZRARBUSA-N
MW448.60 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate

tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate (PubChem CID 46915611) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate
PubChem CID46915611
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Nametert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate
SMILESCC(C)[C@H]1CC2(OCCO2)C2=CC(=O)[C@@](C)(CCC(=O)CC(=O)OC(C)(C)C)CC[C@@]21C
InChIInChI=1S/C26H40O6/c1-17(2)19-16-26(30-12-13-31-26)20-15-21(28)24(6,10-11-25(19,20)7)9-8-18(27)14-22(29)32-23(3,4)5/h15,17,19H,8-14,16H2,1-7H3/t19-,24+,25-/m1/s1
InChIKeyFRQQPCZFKZVICF-BTZRARBUSA-N
XLogP4.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate?
The IUPAC name of tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate (CID 46915611) is tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate.
What is the SMILES notation for tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate?
The canonical SMILES for tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate is CC(C)[C@H]1CC2(OCCO2)C2=CC(=O)[C@@](C)(CCC(=O)CC(=O)OC(C)(C)C)CC[C@@]21C.
What is the InChIKey of tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate?
The InChIKey is FRQQPCZFKZVICF-BTZRARBUSA-N. The full InChI is InChI=1S/C26H40O6/c1-17(2)19-16-26(30-12-13-31-26)20-15-21(28)24(6,10-11-25(19,20)7)9-8-18(27)14-22(29)32-23(3,4)5/h15,17,19H,8-14,16H2,1-7H3/t19-,24+,25-/m1/s1.
What are the key properties of tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate?
tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate has a molecular weight of 448.60 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1R,6R,8aR)-6,8a-dimethyl-5-oxo-1-propan-2-ylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-6-yl]-3-oxopentanoate is sourced from PubChem (CID 46915611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).