[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate

C26H38O6 — CID 95371733

IUPAC[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1
InChIInChI=1S/C26H38O6/c1-14-11-20-18-12-21-25(31-21)13-17(29-15(2)27)7-9-22(25,4)19(18)8-10-23(20,5)26(14)24(6,32-26)30-16(3)28/h14,17-21H,7-13H2,1-6H3/t14-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+/m1/s1
InChIKeyMGAZFFQYKGEHGK-GEDPIINZSA-N
MW446.58 g/mol
LogP4.39
Rot. Bonds2

About [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate

[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate (PubChem CID 95371733) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate
PubChem CID95371733
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1
InChIInChI=1S/C26H38O6/c1-14-11-20-18-12-21-25(31-21)13-17(29-15(2)27)7-9-22(25,4)19(18)8-10-23(20,5)26(14)24(6,32-26)30-16(3)28/h14,17-21H,7-13H2,1-6H3/t14-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+/m1/s1
InChIKeyMGAZFFQYKGEHGK-GEDPIINZSA-N
XLogP4.39
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485
[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 124900358
[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162669890
[(1S,2R,5S,7R,9S,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162648258
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate?
The IUPAC name of [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate (CID 95371733) is [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate.
What is the SMILES notation for [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate?
The canonical SMILES for [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1.
What is the InChIKey of [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate?
The InChIKey is MGAZFFQYKGEHGK-GEDPIINZSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-11-20-18-12-21-25(31-21)13-17(29-15(2)27)7-9-22(25,4)19(18)8-10-23(20,5)26(14)24(6,32-26)30-16(3)28/h14,17-21H,7-13H2,1-6H3/t14-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+/m1/s1.
What are the key properties of [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate?
[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate has a molecular weight of 446.58 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate is sourced from PubChem (CID 95371733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).