[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate

C18H26O5 — CID 11088564

IUPAC[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate
SMILESCC(=O)OCC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12COC(=O)O2
InChIInChI=1S/C18H26O5/c1-12(19)21-10-13-6-7-14-16(2,3)8-5-9-17(14,4)18(13)11-22-15(20)23-18/h6,14H,5,7-11H2,1-4H3/t14?,17-,18+/m0/s1
InChIKeyCADGFVZTAODBII-CXRLMVSZSA-N
MW322.40 g/mol
LogP3.62
Rot. Bonds2

About [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate

[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate (PubChem CID 11088564) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate
PubChem CID11088564
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate
SMILESCC(=O)OCC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12COC(=O)O2
InChIInChI=1S/C18H26O5/c1-12(19)21-10-13-6-7-14-16(2,3)8-5-9-17(14,4)18(13)11-22-15(20)23-18/h6,14H,5,7-11H2,1-4H3/t14?,17-,18+/m0/s1
InChIKeyCADGFVZTAODBII-CXRLMVSZSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate?
The IUPAC name of [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate (CID 11088564) is [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate.
What is the SMILES notation for [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate?
The canonical SMILES for [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate is CC(=O)OCC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12COC(=O)O2.
What is the InChIKey of [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate?
The InChIKey is CADGFVZTAODBII-CXRLMVSZSA-N. The full InChI is InChI=1S/C18H26O5/c1-12(19)21-10-13-6-7-14-16(2,3)8-5-9-17(14,4)18(13)11-22-15(20)23-18/h6,14H,5,7-11H2,1-4H3/t14?,17-,18+/m0/s1.
What are the key properties of [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate?
[(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate has a molecular weight of 322.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8'aS)-5',5',8'a-trimethyl-2-oxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydro-4H-naphthalene]-2'-yl]methyl acetate is sourced from PubChem (CID 11088564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).