(1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one

C24H44O5 — CID 135021794

IUPAC(1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
SMILESCCC[C@@H]1CCC[C@@H](C)C(O)C(O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O1)O2
InChIInChI=1S/C24H44O5/c1-5-9-19-12-8-11-16(2)23(26)21(25)15-20-14-18(4)22(28-20)13-7-6-10-17(3)24(27)29-19/h16-23,25-26H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21?,22+,23?/m1/s1
InChIKeyRJBMQQVINABFLN-HQTVMYFISA-N
MW412.61 g/mol
LogP4.62
Rot. Bonds2

About (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one

(1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one (PubChem CID 135021794) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one.

Molecular Properties

Compound Name(1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
PubChem CID135021794
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
SMILESCCC[C@@H]1CCC[C@@H](C)C(O)C(O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O1)O2
InChIInChI=1S/C24H44O5/c1-5-9-19-12-8-11-16(2)23(26)21(25)15-20-14-18(4)22(28-20)13-7-6-10-17(3)24(27)29-19/h16-23,25-26H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21?,22+,23?/m1/s1
InChIKeyRJBMQQVINABFLN-HQTVMYFISA-N
XLogP4.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The IUPAC name of (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one (CID 135021794) is (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one.
What is the SMILES notation for (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The canonical SMILES for (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one is CCC[C@@H]1CCC[C@@H](C)C(O)C(O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O1)O2.
What is the InChIKey of (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The InChIKey is RJBMQQVINABFLN-HQTVMYFISA-N. The full InChI is InChI=1S/C24H44O5/c1-5-9-19-12-8-11-16(2)23(26)21(25)15-20-14-18(4)22(28-20)13-7-6-10-17(3)24(27)29-19/h16-23,25-26H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21?,22+,23?/m1/s1.
What are the key properties of (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
(1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one has a molecular weight of 412.61 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one is sourced from PubChem (CID 135021794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).