(1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C22H32O6 — CID 59027080

IUPAC(1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](O)CO)C/C=C/C(O)C1)O2
InChIInChI=1S/C22H32O6/c1-16-6-2-8-18-9-4-10-19(27-18)11-5-13-22(26)28-21(20(25)15-23)12-3-7-17(24)14-16/h3-5,7,10,13,17-21,23-25H,1-2,6,8-9,11-12,14-15H2/b7-3+,13-5-/t17?,18-,19+,20-,21+/m1/s1
InChIKeyJWZWNSGQBDFHKD-ZJHXEVONSA-N
MW392.49 g/mol
LogP2.35
Rot. Bonds2

About (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 59027080) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID59027080
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](O)CO)C/C=C/C(O)C1)O2
InChIInChI=1S/C22H32O6/c1-16-6-2-8-18-9-4-10-19(27-18)11-5-13-22(26)28-21(20(25)15-23)12-3-7-17(24)14-16/h3-5,7,10,13,17-21,23-25H,1-2,6,8-9,11-12,14-15H2/b7-3+,13-5-/t17?,18-,19+,20-,21+/m1/s1
InChIKeyJWZWNSGQBDFHKD-ZJHXEVONSA-N
XLogP2.35
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 59027080) is (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](O)CO)C/C=C/C(O)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is JWZWNSGQBDFHKD-ZJHXEVONSA-N. The full InChI is InChI=1S/C22H32O6/c1-16-6-2-8-18-9-4-10-19(27-18)11-5-13-22(26)28-21(20(25)15-23)12-3-7-17(24)14-16/h3-5,7,10,13,17-21,23-25H,1-2,6,8-9,11-12,14-15H2/b7-3+,13-5-/t17?,18-,19+,20-,21+/m1/s1.
What are the key properties of (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 392.49 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,17R)-7-[(1R)-1,2-dihydroxyethyl]-11-hydroxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 59027080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).