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

C25H38O5 — CID 24794388

IUPAC(1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-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](OCc3ccccc3)C[C@H](CC(=O)O1)O2
InChIInChI=1S/C25H38O5/c1-4-8-20-13-21(27-3)11-18(2)12-23-14-22(15-24(29-23)16-25(26)30-20)28-17-19-9-6-5-7-10-19/h5-7,9-10,18,20-24H,4,8,11-17H2,1-3H3/t18-,20-,21-,22-,23+,24+/m0/s1
InChIKeyOWVPMXBMXANFHC-WBVSZOJQSA-N
MW418.57 g/mol
LogP5.06
Rot. Bonds6

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

(1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (PubChem CID 24794388) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.

Molecular Properties

Compound Name(1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
PubChem CID24794388
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-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](OCc3ccccc3)C[C@H](CC(=O)O1)O2
InChIInChI=1S/C25H38O5/c1-4-8-20-13-21(27-3)11-18(2)12-23-14-22(15-24(29-23)16-25(26)30-20)28-17-19-9-6-5-7-10-19/h5-7,9-10,18,20-24H,4,8,11-17H2,1-3H3/t18-,20-,21-,22-,23+,24+/m0/s1
InChIKeyOWVPMXBMXANFHC-WBVSZOJQSA-N
XLogP5.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-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)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The IUPAC name of (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (CID 24794388) is (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.
What is the SMILES notation for (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The canonical SMILES for (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-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](OCc3ccccc3)C[C@H](CC(=O)O1)O2.
What is the InChIKey of (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The InChIKey is OWVPMXBMXANFHC-WBVSZOJQSA-N. The full InChI is InChI=1S/C25H38O5/c1-4-8-20-13-21(27-3)11-18(2)12-23-14-22(15-24(29-23)16-25(26)30-20)28-17-19-9-6-5-7-10-19/h5-7,9-10,18,20-24H,4,8,11-17H2,1-3H3/t18-,20-,21-,22-,23+,24+/m0/s1.
What are the key properties of (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
(1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one has a molecular weight of 418.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,9S,11R,13S)-7-methoxy-9-methyl-13-phenylmethoxy-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is sourced from PubChem (CID 24794388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).