(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

C22H30O5 — CID 46848879

IUPAC(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC/C1=C/C=C/C(=O)O[C@H](CO)C/C(C)=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2
InChIInChI=1S/C22H30O5/c1-16-6-3-11-22(25)27-21(15-23)14-17(2)13-20-10-5-9-19(26-20)8-4-7-18(24)12-16/h3-4,6-7,11,13,19-21,23H,5,8-10,12,14-15H2,1-2H3/b7-4+,11-3+,16-6-,17-13+/t19-,20-,21-/m0/s1
InChIKeyQFGPNLFINCWSBM-ALENQBTRSA-N
MW374.48 g/mol
LogP3.59
Rot. Bonds1

About (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (PubChem CID 46848879) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.

Molecular Properties

Compound Name(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
PubChem CID46848879
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC/C1=C/C=C/C(=O)O[C@H](CO)C/C(C)=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2
InChIInChI=1S/C22H30O5/c1-16-6-3-11-22(25)27-21(15-23)14-17(2)13-20-10-5-9-19(26-20)8-4-7-18(24)12-16/h3-4,6-7,11,13,19-21,23H,5,8-10,12,14-15H2,1-2H3/b7-4+,11-3+,16-6-,17-13+/t19-,20-,21-/m0/s1
InChIKeyQFGPNLFINCWSBM-ALENQBTRSA-N
XLogP3.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The IUPAC name of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (CID 46848879) is (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.
What is the SMILES notation for (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The canonical SMILES for (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is C/C1=C/C=C/C(=O)O[C@H](CO)C/C(C)=C/[C@@H]2CCC[C@H](C/C=C/C(=O)C1)O2.
What is the InChIKey of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The InChIKey is QFGPNLFINCWSBM-ALENQBTRSA-N. The full InChI is InChI=1S/C22H30O5/c1-16-6-3-11-22(25)27-21(15-23)14-17(2)13-20-10-5-9-19(26-20)8-4-7-18(24)12-16/h3-4,6-7,11,13,19-21,23H,5,8-10,12,14-15H2,1-2H3/b7-4+,11-3+,16-6-,17-13+/t19-,20-,21-/m0/s1.
What are the key properties of (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione has a molecular weight of 374.48 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is sourced from PubChem (CID 46848879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).