(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione

C20H22O8 — CID 155512126

IUPAC(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione
SMILESC[C@@]12C[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)C1=CC[C@]1(C)[C@H]2C[C@H]2COC(=O)[C@]21O
InChIInChI=1S/C20H22O8/c1-18-7-12(10-6-14(21)28-15(10)22)27-16(23)11(18)3-4-19(2)13(18)5-9-8-26-17(24)20(9,19)25/h3,6,9,12-13,15,22,25H,4-5,7-8H2,1-2H3/t9-,12+,13-,15-,18+,19+,20+/m0/s1
InChIKeyIUQNWQHNLJDQRD-ILFWSXJFSA-N
MW390.39 g/mol
LogP0.37
Rot. Bonds1

About (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione

(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione (PubChem CID 155512126) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione.

Molecular Properties

Compound Name(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione
PubChem CID155512126
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione
SMILESC[C@@]12C[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)C1=CC[C@]1(C)[C@H]2C[C@H]2COC(=O)[C@]21O
InChIInChI=1S/C20H22O8/c1-18-7-12(10-6-14(21)28-15(10)22)27-16(23)11(18)3-4-19(2)13(18)5-9-8-26-17(24)20(9,19)25/h3,6,9,12-13,15,22,25H,4-5,7-8H2,1-2H3/t9-,12+,13-,15-,18+,19+,20+/m0/s1
InChIKeyIUQNWQHNLJDQRD-ILFWSXJFSA-N
XLogP0.37
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione?
The IUPAC name of (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione (CID 155512126) is (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione.
What is the SMILES notation for (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione?
The canonical SMILES for (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione is C[C@@]12C[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)C1=CC[C@]1(C)[C@H]2C[C@H]2COC(=O)[C@]21O.
What is the InChIKey of (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione?
The InChIKey is IUQNWQHNLJDQRD-ILFWSXJFSA-N. The full InChI is InChI=1S/C20H22O8/c1-18-7-12(10-6-14(21)28-15(10)22)27-16(23)11(18)3-4-19(2)13(18)5-9-8-26-17(24)20(9,19)25/h3,6,9,12-13,15,22,25H,4-5,7-8H2,1-2H3/t9-,12+,13-,15-,18+,19+,20+/m0/s1.
What are the key properties of (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione?
(1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione has a molecular weight of 390.39 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,10R,11S,15S)-11-hydroxy-4-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione is sourced from PubChem (CID 155512126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).