(1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

C18H32O5 — CID 24776734

IUPAC(1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCCC[C@H]1C[C@@H](OC)C[C@H](C)C[C@@H]2C[C@H](O)C[C@H](CC(=O)O1)O2
InChIInChI=1S/C18H32O5/c1-4-5-14-10-15(21-3)6-12(2)7-16-8-13(19)9-17(22-16)11-18(20)23-14/h12-17,19H,4-11H2,1-3H3/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyCVACZTHIJGBAFT-NQLMQOPMSA-N
MW328.45 g/mol
LogP2.83
Rot. Bonds3

About (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

(1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (PubChem CID 24776734) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.

Molecular Properties

Compound Name(1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
PubChem CID24776734
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCCC[C@H]1C[C@@H](OC)C[C@H](C)C[C@@H]2C[C@H](O)C[C@H](CC(=O)O1)O2
InChIInChI=1S/C18H32O5/c1-4-5-14-10-15(21-3)6-12(2)7-16-8-13(19)9-17(22-16)11-18(20)23-14/h12-17,19H,4-11H2,1-3H3/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyCVACZTHIJGBAFT-NQLMQOPMSA-N
XLogP2.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The IUPAC name of (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (CID 24776734) is (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.
What is the SMILES notation for (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The canonical SMILES for (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is CCC[C@H]1C[C@@H](OC)C[C@H](C)C[C@@H]2C[C@H](O)C[C@H](CC(=O)O1)O2.
What is the InChIKey of (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The InChIKey is CVACZTHIJGBAFT-NQLMQOPMSA-N. The full InChI is InChI=1S/C18H32O5/c1-4-5-14-10-15(21-3)6-12(2)7-16-8-13(19)9-17(22-16)11-18(20)23-14/h12-17,19H,4-11H2,1-3H3/t12-,13-,14-,15-,16+,17+/m0/s1.
What are the key properties of (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
(1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one has a molecular weight of 328.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,9S,11R,13S)-13-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is sourced from PubChem (CID 24776734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).