(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione

C19H22O5 — CID 163048680

IUPAC(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione
SMILESC[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13
InChIInChI=1S/C19H22O5/c1-10(9-20)15-11-7-13-16-18(2,12(11)8-14(21)24-15)5-4-6-19(16,3)17(22)23-13/h4,6-8,10,13,15-16,20H,5,9H2,1-3H3/t10-,13-,15-,16-,18-,19+/m1/s1
InChIKeyYOZWSTMXXFDWHA-DEIJXFBXSA-N
MW330.38 g/mol
LogP1.92
Rot. Bonds2

About (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione

(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione (PubChem CID 163048680) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione.

Molecular Properties

Compound Name(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione
PubChem CID163048680
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione
SMILESC[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13
InChIInChI=1S/C19H22O5/c1-10(9-20)15-11-7-13-16-18(2,12(11)8-14(21)24-15)5-4-6-19(16,3)17(22)23-13/h4,6-8,10,13,15-16,20H,5,9H2,1-3H3/t10-,13-,15-,16-,18-,19+/m1/s1
InChIKeyYOZWSTMXXFDWHA-DEIJXFBXSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione?
The IUPAC name of (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione (CID 163048680) is (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione.
What is the SMILES notation for (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione?
The canonical SMILES for (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione is C[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13.
What is the InChIKey of (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione?
The InChIKey is YOZWSTMXXFDWHA-DEIJXFBXSA-N. The full InChI is InChI=1S/C19H22O5/c1-10(9-20)15-11-7-13-16-18(2,12(11)8-14(21)24-15)5-4-6-19(16,3)17(22)23-13/h4,6-8,10,13,15-16,20H,5,9H2,1-3H3/t10-,13-,15-,16-,18-,19+/m1/s1.
What are the key properties of (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione?
(1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione has a molecular weight of 330.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,12S,16R)-6-[(2R)-1-hydroxypropan-2-yl]-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione is sourced from PubChem (CID 163048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).