(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one

C25H40O7 — CID 14163852

IUPAC(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3OC4(OCCO4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C25H40O7/c1-6-24(10-7-19(30-24)23(5)9-8-20(26)31-23)22-16(3)14-18(29-22)21-15(2)13-17(4)25(32-21)27-11-12-28-25/h15-19,21-22H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,21-,22+,23-,24-/m0/s1
InChIKeyDHICKFAFVGSVRY-YLNMCSLNSA-N
MW452.59 g/mol
LogP3.97
Rot. Bonds4

About (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 14163852) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID14163852
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3OC4(OCCO4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C25H40O7/c1-6-24(10-7-19(30-24)23(5)9-8-20(26)31-23)22-16(3)14-18(29-22)21-15(2)13-17(4)25(32-21)27-11-12-28-25/h15-19,21-22H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,21-,22+,23-,24-/m0/s1
InChIKeyDHICKFAFVGSVRY-YLNMCSLNSA-N
XLogP3.97
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

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3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
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methyl 2-((2S,2'R,2''R,3''S,5'S,5''R)-5''-((2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl)-5'-ethyl-2,3''-dimethyldodecahydro-[2,2':5',2''-terfuran]-5-yl)acetate
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CID 67678638
17,26-Diethoxy-8-ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31,32-hexaoxahexacyclo[22.3.1.11,4.15,8.19,12.113,17]dotriacontan-20-one
CID 67678650

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one (CID 14163852) is (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one is CC[C@@]1([C@@H]2O[C@@H]([C@H]3OC4(OCCO4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is DHICKFAFVGSVRY-YLNMCSLNSA-N. The full InChI is InChI=1S/C25H40O7/c1-6-24(10-7-19(30-24)23(5)9-8-20(26)31-23)22-16(3)14-18(29-22)21-15(2)13-17(4)25(32-21)27-11-12-28-25/h15-19,21-22H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,21-,22+,23-,24-/m0/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 452.59 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 14163852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).