(1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione

C25H42O6 — CID 163116219

IUPAC(1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
SMILESC=C1C[C@@H](C[C@H](C)O)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)C(=O)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C25H42O6/c1-15-10-18(4)24(28)22(27)14-21-12-17(3)23(30-21)9-7-6-8-16(2)25(29)31-20(11-15)13-19(5)26/h16-23,26-27H,1,6-14H2,2-5H3/t16-,17-,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyZLBUIHOPOZKSFG-WKIZODMRSA-N
MW438.61 g/mol
LogP3.97
Rot. Bonds2

About (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione

(1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione (PubChem CID 163116219) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione.

Molecular Properties

Compound Name(1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
PubChem CID163116219
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name(1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
SMILESC=C1C[C@@H](C[C@H](C)O)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)C(=O)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C25H42O6/c1-15-10-18(4)24(28)22(27)14-21-12-17(3)23(30-21)9-7-6-8-16(2)25(29)31-20(11-15)13-19(5)26/h16-23,26-27H,1,6-14H2,2-5H3/t16-,17-,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyZLBUIHOPOZKSFG-WKIZODMRSA-N
XLogP3.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
The IUPAC name of (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione (CID 163116219) is (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione.
What is the SMILES notation for (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
The canonical SMILES for (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione is C=C1C[C@@H](C[C@H](C)O)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)C(=O)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
The InChIKey is ZLBUIHOPOZKSFG-WKIZODMRSA-N. The full InChI is InChI=1S/C25H42O6/c1-15-10-18(4)24(28)22(27)14-21-12-17(3)23(30-21)9-7-6-8-16(2)25(29)31-20(11-15)13-19(5)26/h16-23,26-27H,1,6-14H2,2-5H3/t16-,17-,18+,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
(1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione has a molecular weight of 438.61 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S,13R,15R,17R,19S)-15-hydroxy-9-[(2S)-2-hydroxypropyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione is sourced from PubChem (CID 163116219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).