[(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate

C20H22O7 — CID 10785598

IUPAC[(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)[C@]13CC[C@]4(O)CCC[C@@H](O)[C@@H]4[C@]1(O3)[C@H]2O
InChIInChI=1S/C20H22O7/c1-10(21)26-13-6-2-4-11-14(13)17(24)19-9-8-18(25)7-3-5-12(22)15(18)20(19,27-19)16(11)23/h2,4,6,12,15-16,22-23,25H,3,5,7-9H2,1H3/t12-,15+,16+,18-,19-,20+/m1/s1
InChIKeyWCALBHINIBWZPF-UNJYMBQKSA-N
MW374.39 g/mol
LogP1.04
Rot. Bonds1

About [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate

[(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate (PubChem CID 10785598) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate
PubChem CID10785598
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)[C@]13CC[C@]4(O)CCC[C@@H](O)[C@@H]4[C@]1(O3)[C@H]2O
InChIInChI=1S/C20H22O7/c1-10(21)26-13-6-2-4-11-14(13)17(24)19-9-8-18(25)7-3-5-12(22)15(18)20(19,27-19)16(11)23/h2,4,6,12,15-16,22-23,25H,3,5,7-9H2,1H3/t12-,15+,16+,18-,19-,20+/m1/s1
InChIKeyWCALBHINIBWZPF-UNJYMBQKSA-N
XLogP1.04
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate?
The IUPAC name of [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate (CID 10785598) is [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate?
The canonical SMILES for [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate is CC(=O)Oc1cccc2c1C(=O)[C@]13CC[C@]4(O)CCC[C@@H](O)[C@@H]4[C@]1(O3)[C@H]2O.
What is the InChIKey of [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate?
The InChIKey is WCALBHINIBWZPF-UNJYMBQKSA-N. The full InChI is InChI=1S/C20H22O7/c1-10(21)26-13-6-2-4-11-14(13)17(24)19-9-8-18(25)7-3-5-12(22)15(18)20(19,27-19)16(11)23/h2,4,6,12,15-16,22-23,25H,3,5,7-9H2,1H3/t12-,15+,16+,18-,19-,20+/m1/s1.
What are the key properties of [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate?
[(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate has a molecular weight of 374.39 g/mol, XLogP of 1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,7R,10S,18S)-3,7,18-trihydroxy-11-oxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-13-yl] acetate is sourced from PubChem (CID 10785598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).