tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate

C26H38O5 — CID 46915612

IUPACtert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate
SMILESCC(C)[C@H]1CC2(OCCO2)C2=CC3=C(C(=O)OC(C)(C)C)C(=O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C26H38O5/c1-16(2)18-15-26(29-12-13-30-26)20-14-17-21(22(28)31-23(3,4)5)19(27)8-9-24(17,6)10-11-25(18,20)7/h14,16,18H,8-13,15H2,1-7H3/t18-,24+,25-/m1/s1
InChIKeyATBFTINUMUOMQF-AYCKEJKLSA-N
MW430.59 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate

tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate (PubChem CID 46915612) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate
PubChem CID46915612
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Nametert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate
SMILESCC(C)[C@H]1CC2(OCCO2)C2=CC3=C(C(=O)OC(C)(C)C)C(=O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C26H38O5/c1-16(2)18-15-26(29-12-13-30-26)20-14-17-21(22(28)31-23(3,4)5)19(27)8-9-24(17,6)10-11-25(18,20)7/h14,16,18H,8-13,15H2,1-7H3/t18-,24+,25-/m1/s1
InChIKeyATBFTINUMUOMQF-AYCKEJKLSA-N
XLogP5.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate?
The IUPAC name of tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate (CID 46915612) is tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate.
What is the SMILES notation for tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate?
The canonical SMILES for tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate is CC(C)[C@H]1CC2(OCCO2)C2=CC3=C(C(=O)OC(C)(C)C)C(=O)CC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate?
The InChIKey is ATBFTINUMUOMQF-AYCKEJKLSA-N. The full InChI is InChI=1S/C26H38O5/c1-16(2)18-15-26(29-12-13-30-26)20-14-17-21(22(28)31-23(3,4)5)19(27)8-9-24(17,6)10-11-25(18,20)7/h14,16,18H,8-13,15H2,1-7H3/t18-,24+,25-/m1/s1.
What are the key properties of tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate?
tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3'R,3'aR,5'aR)-3'a,5'a-dimethyl-8'-oxo-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7-hexahydrobenzo[f]azulene]-9'-carboxylate is sourced from PubChem (CID 46915612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).