[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate

C24H16O6 — CID 102413767

IUPAC[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate
SMILESCC(=O)Oc1cccc2c1[C@@]1(C=CC2=O)Oc2cccc3c(OC(C)=O)ccc1c23
InChIInChI=1S/C24H16O6/c1-13(25)28-19-10-9-17-22-16(19)6-4-7-20(22)30-24(17)12-11-18(27)15-5-3-8-21(23(15)24)29-14(2)26/h3-12H,1-2H3/t24-/m0/s1
InChIKeyIKKNTMXGIGLZMT-DEOSSOPVSA-N
MW400.39 g/mol
LogP4.08
Rot. Bonds2

About [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate

[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate (PubChem CID 102413767) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate.

Molecular Properties

Compound Name[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate
PubChem CID102413767
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate
SMILESCC(=O)Oc1cccc2c1[C@@]1(C=CC2=O)Oc2cccc3c(OC(C)=O)ccc1c23
InChIInChI=1S/C24H16O6/c1-13(25)28-19-10-9-17-22-16(19)6-4-7-20(22)30-24(17)12-11-18(27)15-5-3-8-21(23(15)24)29-14(2)26/h3-12H,1-2H3/t24-/m0/s1
InChIKeyIKKNTMXGIGLZMT-DEOSSOPVSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate with MolForge

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Related Compounds

(8-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-8'-yl) acetate
CID 11046658
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
triphenylen-1-yl acetate
CID 87276472
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
8-(2-morpholin-4-ylethoxy)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one
CID 11640541
2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate
CID 72737237
[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
CID 134303208
dibenzofuran-1-yl acetate
CID 14227245
2H-chromen-5-yl acetate
CID 13170301
(2,4-dioxo-1H-3,1-benzoxazin-8-yl) acetate
CID 10775330
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821

Frequently Asked Questions

What is the IUPAC name of [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate?
The IUPAC name of [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate (CID 102413767) is [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate.
What is the SMILES notation for [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate?
The canonical SMILES for [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate is CC(=O)Oc1cccc2c1[C@@]1(C=CC2=O)Oc2cccc3c(OC(C)=O)ccc1c23.
What is the InChIKey of [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate?
The InChIKey is IKKNTMXGIGLZMT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H16O6/c1-13(25)28-19-10-9-17-22-16(19)6-4-7-20(22)30-24(17)12-11-18(27)15-5-3-8-21(23(15)24)29-14(2)26/h3-12H,1-2H3/t24-/m0/s1.
What are the key properties of [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate?
[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate has a molecular weight of 400.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate is sourced from PubChem (CID 102413767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).