[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate

C26H26O8 — CID 23730552

IUPAC[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](OC(C)=O)CC[C@H]2OC(C)=O
InChIInChI=1S/C26H26O8/c1-14(27)30-18-10-11-22(32-16(3)29)25-24(18)19(31-15(2)28)12-13-26(25)33-20-8-4-6-17-7-5-9-21(34-26)23(17)20/h4-9,12-13,18-19,22,24-25H,10-11H2,1-3H3/t18-,19-,22+,24-,25+/m0/s1
InChIKeyRCUVSKATLBDJQO-MXRFJIIXSA-N
MW466.49 g/mol
LogP3.70
Rot. Bonds3

About [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate

[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate (PubChem CID 23730552) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate
PubChem CID23730552
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Name[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](OC(C)=O)CC[C@H]2OC(C)=O
InChIInChI=1S/C26H26O8/c1-14(27)30-18-10-11-22(32-16(3)29)25-24(18)19(31-15(2)28)12-13-26(25)33-20-8-4-6-17-7-5-9-21(34-26)23(17)20/h4-9,12-13,18-19,22,24-25H,10-11H2,1-3H3/t18-,19-,22+,24-,25+/m0/s1
InChIKeyRCUVSKATLBDJQO-MXRFJIIXSA-N
XLogP3.70
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate with MolForge

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Related Compounds

(4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate
CID 74111077
(4-hydroxy-8-oxospiro[1,4,4a,8a-tetrahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate
CID 162848349
CID 25137533
CID 25137533
(4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 139583207
(Z)-4-[(1'S,5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-yl]but-2-enoic acid
CID 163089808
1'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-9-oxatricyclo[6.2.2.02,7]dodeca-4,11-diene]-3',10'-dione
CID 102008797
[(1S)-1,2-dihydroacenaphthylen-1-yl] acetate
CID 7018923
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 2734742
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[(2S)-11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl] acetate
CID 59993841
[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
CID 71745541

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate?
The IUPAC name of [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate (CID 23730552) is [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate.
What is the SMILES notation for [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate?
The canonical SMILES for [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate is CC(=O)O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](OC(C)=O)CC[C@H]2OC(C)=O.
What is the InChIKey of [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate?
The InChIKey is RCUVSKATLBDJQO-MXRFJIIXSA-N. The full InChI is InChI=1S/C26H26O8/c1-14(27)30-18-10-11-22(32-16(3)29)25-24(18)19(31-15(2)28)12-13-26(25)33-20-8-4-6-17-7-5-9-21(34-26)23(17)20/h4-9,12-13,18-19,22,24-25H,10-11H2,1-3H3/t18-,19-,22+,24-,25+/m0/s1.
What are the key properties of [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate?
[(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate has a molecular weight of 466.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aS,8S,8aS)-4,8-diacetyloxyspiro[2,3,4,4a,8,8a-hexahydro-1H-naphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate is sourced from PubChem (CID 23730552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).