(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione

C20H26O6 — CID 11824597

IUPAC(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
SMILESCC1(C)[C@@H]2CC(=O)[C@]3(CO2)[C@@H]1[C@H](O)C(=O)[C@@]12C[C@@H](CC[C@H]13)[C@@H](CO)C2=O
InChIInChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13+,14+,15-,19+,20-/m1/s1
InChIKeyXZFHMEUZEDXJRJ-OEWVRZOWSA-N
MW362.42 g/mol
LogP0.52
Rot. Bonds1

About (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione

(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione (PubChem CID 11824597) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione.

Molecular Properties

Compound Name(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
PubChem CID11824597
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
SMILESCC1(C)[C@@H]2CC(=O)[C@]3(CO2)[C@@H]1[C@H](O)C(=O)[C@@]12C[C@@H](CC[C@H]13)[C@@H](CO)C2=O
InChIInChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13+,14+,15-,19+,20-/m1/s1
InChIKeyXZFHMEUZEDXJRJ-OEWVRZOWSA-N
XLogP0.52
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione?
The IUPAC name of (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione (CID 11824597) is (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione.
What is the SMILES notation for (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione?
The canonical SMILES for (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione is CC1(C)[C@@H]2CC(=O)[C@]3(CO2)[C@@H]1[C@H](O)C(=O)[C@@]12C[C@@H](CC[C@H]13)[C@@H](CO)C2=O.
What is the InChIKey of (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione?
The InChIKey is XZFHMEUZEDXJRJ-OEWVRZOWSA-N. The full InChI is InChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13+,14+,15-,19+,20-/m1/s1.
What are the key properties of (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione?
(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione has a molecular weight of 362.42 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione is sourced from PubChem (CID 11824597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).