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

C25H42O5 — CID 135016859

IUPAC(1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
SMILESC=C1CC(C)C(=O)[C@@H](O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O[C@H](CCC)C1)O2
InChIInChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19?,20+,21+,22-,23-/m0/s1
InChIKeyXPLWHMBNFWWZPU-FWPARSCVSA-N
MW422.61 g/mol
LogP4.99
Rot. Bonds2

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

(1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione (PubChem CID 135016859) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione.

Molecular Properties

Compound Name(1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
PubChem CID135016859
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione
SMILESC=C1CC(C)C(=O)[C@@H](O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O[C@H](CCC)C1)O2
InChIInChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19?,20+,21+,22-,23-/m0/s1
InChIKeyXPLWHMBNFWWZPU-FWPARSCVSA-N
XLogP4.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-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,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
The IUPAC name of (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione (CID 135016859) is (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione.
What is the SMILES notation for (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
The canonical SMILES for (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione is C=C1CC(C)C(=O)[C@@H](O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O[C@H](CCC)C1)O2.
What is the InChIKey of (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
The InChIKey is XPLWHMBNFWWZPU-FWPARSCVSA-N. The full InChI is InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19?,20+,21+,22-,23-/m0/s1.
What are the key properties of (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione?
(1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione has a molecular weight of 422.61 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione is sourced from PubChem (CID 135016859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).