(1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C19H22O6 — CID 54581575

IUPAC(1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@H]2O
InChIInChI=1S/C19H22O6/c1-7(2)17-13(24-17)14-18(25-14)11-4-3-8-10(6-22-15(8)20)9(11)5-12-19(18,23-12)16(17)21/h7,9,11-14,16,21H,3-6H2,1-2H3/t9-,11-,12-,13-,14-,16-,17-,18-,19+/m0/s1
InChIKeyMOUZEFSFAROZEH-XGZREEBBSA-N
MW346.38 g/mol
LogP0.71
Rot. Bonds1

About (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 54581575) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID54581575
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@H]2O
InChIInChI=1S/C19H22O6/c1-7(2)17-13(24-17)14-18(25-14)11-4-3-8-10(6-22-15(8)20)9(11)5-12-19(18,23-12)16(17)21/h7,9,11-14,16,21H,3-6H2,1-2H3/t9-,11-,12-,13-,14-,16-,17-,18-,19+/m0/s1
InChIKeyMOUZEFSFAROZEH-XGZREEBBSA-N
XLogP0.71
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 54581575) is (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@H]2O.
What is the InChIKey of (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is MOUZEFSFAROZEH-XGZREEBBSA-N. The full InChI is InChI=1S/C19H22O6/c1-7(2)17-13(24-17)14-18(25-14)11-4-3-8-10(6-22-15(8)20)9(11)5-12-19(18,23-12)16(17)21/h7,9,11-14,16,21H,3-6H2,1-2H3/t9-,11-,12-,13-,14-,16-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 346.38 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R,8S,9S,11S,13R)-8-hydroxy-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 54581575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).