[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate

C27H30O12 — CID 98504176

IUPAC[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)c2c1c1c(c3c2[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H30O12/c1-10(28)34-16-7-17(35-11(2)29)23-22(16)24-18(36-12(3)30)8-19(37-13(4)31)26(24)27-21(39-15(6)33)9-20(25(23)27)38-14(5)32/h16-21H,7-9H2,1-6H3/t16-,17-,18-,19+,20+,21-/m0/s1
InChIKeyQYAOOPLKUHJCBE-XAYQJVIWSA-N
MW546.53 g/mol
LogP3.52
Rot. Bonds6

About [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate

[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate (PubChem CID 98504176) has the molecular formula C27H30O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
PubChem CID98504176
Molecular FormulaC27H30O12
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Name[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)c2c1c1c(c3c2[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H30O12/c1-10(28)34-16-7-17(35-11(2)29)23-22(16)24-18(36-12(3)30)8-19(37-13(4)31)26(24)27-21(39-15(6)33)9-20(25(23)27)38-14(5)32/h16-21H,7-9H2,1-6H3/t16-,17-,18-,19+,20+,21-/m0/s1
InChIKeyQYAOOPLKUHJCBE-XAYQJVIWSA-N
XLogP3.52
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate with MolForge

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Related Compounds

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(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
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CID 102395942
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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate?
The IUPAC name of [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate (CID 98504176) is [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate.
What is the SMILES notation for [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate?
The canonical SMILES for [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate is CC(=O)O[C@H]1C[C@H](OC(C)=O)c2c1c1c(c3c2[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate?
The InChIKey is QYAOOPLKUHJCBE-XAYQJVIWSA-N. The full InChI is InChI=1S/C27H30O12/c1-10(28)34-16-7-17(35-11(2)29)23-22(16)24-18(36-12(3)30)8-19(37-13(4)31)26(24)27-21(39-15(6)33)9-20(25(23)27)38-14(5)32/h16-21H,7-9H2,1-6H3/t16-,17-,18-,19+,20+,21-/m0/s1.
What are the key properties of [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate?
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate has a molecular weight of 546.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate is sourced from PubChem (CID 98504176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).