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

C22H28O4 — CID 134182873

IUPAC(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)C12O[C@H]1[C@@H]1C[C@]13[C@]1(C[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIInChI=1S/C22H28O4/c1-10(2)22-16(26-22)15-8-21(15)19(3)5-4-12-13(9-25-17(12)23)14(19)6-11-7-20(11,21)18(22)24/h10-11,14-16,18,24H,4-9H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+,21+,22?/m1/s1
InChIKeyWXYDDWNVVIIRCD-ZARCGZRWSA-N
MW356.46 g/mol
LogP2.84
Rot. Bonds1

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

(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 134182873) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[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,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID134182873
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)C12O[C@H]1[C@@H]1C[C@]13[C@]1(C[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIInChI=1S/C22H28O4/c1-10(2)22-16(26-22)15-8-21(15)19(3)5-4-12-13(9-25-17(12)23)14(19)6-11-7-20(11,21)18(22)24/h10-11,14-16,18,24H,4-9H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+,21+,22?/m1/s1
InChIKeyWXYDDWNVVIIRCD-ZARCGZRWSA-N
XLogP2.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[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,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[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,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 134182873) is (1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[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,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[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,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)C12O[C@H]1[C@@H]1C[C@]13[C@]1(C[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O.
What is the InChIKey of (1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is WXYDDWNVVIIRCD-ZARCGZRWSA-N. The full InChI is InChI=1S/C22H28O4/c1-10(2)22-16(26-22)15-8-21(15)19(3)5-4-12-13(9-25-17(12)23)14(19)6-11-7-20(11,21)18(22)24/h10-11,14-16,18,24H,4-9H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+,21+,22?/m1/s1.
What are the key properties of (1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 356.46 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-6,16-dioxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 134182873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).