3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate

C24H36O5 — CID 57200322

IUPAC3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
SMILESCC(=O)OCCCC1(O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CC[C@]5(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H36O5/c1-15(25)28-14-4-9-23(27)12-7-17-16-5-13-24-20(29-24)19(26)8-11-22(24,3)18(16)6-10-21(17,23)2/h16-18,20,27H,4-14H2,1-3H3/t16-,17-,18+,20?,21-,22+,23?,24?/m0/s1
InChIKeyPCKDZMIMWJITPI-NXSNEMNKSA-N
MW404.55 g/mol
LogP3.80
Rot. Bonds4

About 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate

3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate (PubChem CID 57200322) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate.

Molecular Properties

Compound Name3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
PubChem CID57200322
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
SMILESCC(=O)OCCCC1(O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CC[C@]5(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H36O5/c1-15(25)28-14-4-9-23(27)12-7-17-16-5-13-24-20(29-24)19(26)8-11-22(24,3)18(16)6-10-21(17,23)2/h16-18,20,27H,4-14H2,1-3H3/t16-,17-,18+,20?,21-,22+,23?,24?/m0/s1
InChIKeyPCKDZMIMWJITPI-NXSNEMNKSA-N
XLogP3.80
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate?
The IUPAC name of 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate (CID 57200322) is 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate.
What is the SMILES notation for 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate?
The canonical SMILES for 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate is CC(=O)OCCCC1(O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CC[C@]5(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate?
The InChIKey is PCKDZMIMWJITPI-NXSNEMNKSA-N. The full InChI is InChI=1S/C24H36O5/c1-15(25)28-14-4-9-23(27)12-7-17-16-5-13-24-20(29-24)19(26)8-11-22(24,3)18(16)6-10-21(17,23)2/h16-18,20,27H,4-14H2,1-3H3/t16-,17-,18+,20?,21-,22+,23?,24?/m0/s1.
What are the key properties of 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate?
3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate has a molecular weight of 404.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate is sourced from PubChem (CID 57200322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).