(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one

C22H34O6 — CID 139088419

IUPAC(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one
SMILESCC1(C)O[C@@]2(CC[C@](C)([C@H]3CC[C@@H]([C@]4(C)CCC(=O)O4)O3)O2)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C22H34O6/c1-18(2)14-8-11-21(5,25-14)22(27-18)13-12-20(4,28-22)16-7-6-15(24-16)19(3)10-9-17(23)26-19/h14-16H,6-13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+/m0/s1
InChIKeyXRUKCFQXISXFIJ-HUSWRCFUSA-N
MW394.51 g/mol
LogP3.64
Rot. Bonds2

About (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one

(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one (PubChem CID 139088419) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one
PubChem CID139088419
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one
SMILESCC1(C)O[C@@]2(CC[C@](C)([C@H]3CC[C@@H]([C@]4(C)CCC(=O)O4)O3)O2)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C22H34O6/c1-18(2)14-8-11-21(5,25-14)22(27-18)13-12-20(4,28-22)16-7-6-15(24-16)19(3)10-9-17(23)26-19/h14-16H,6-13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+/m0/s1
InChIKeyXRUKCFQXISXFIJ-HUSWRCFUSA-N
XLogP3.64
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,5S)-5-methyl-5-[(2S,5S)-5-methyl-5-[(2S,5S)-5-[(1S,2R,2'S,5R)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]propan-2-ol
CID 101484515
5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944769
(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
CID 10999191
5-iodo-5-methyloxolan-2-one
CID 129281770
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
CID 98173220
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
5,6,6-trimethyloxan-2-one
CID 20872380
7a-methyl-5-prop-1-en-2-yl-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 135043182
(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11008347
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
CID 163114704

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one?
The IUPAC name of (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one (CID 139088419) is (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one is CC1(C)O[C@@]2(CC[C@](C)([C@H]3CC[C@@H]([C@]4(C)CCC(=O)O4)O3)O2)[C@@]2(C)CC[C@@H]1O2.
What is the InChIKey of (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one?
The InChIKey is XRUKCFQXISXFIJ-HUSWRCFUSA-N. The full InChI is InChI=1S/C22H34O6/c1-18(2)14-8-11-21(5,25-14)22(27-18)13-12-20(4,28-22)16-7-6-15(24-16)19(3)10-9-17(23)26-19/h14-16H,6-13H2,1-5H3/t14-,15-,16+,19-,20+,21+,22+/m0/s1.
What are the key properties of (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one?
(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one has a molecular weight of 394.51 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one is sourced from PubChem (CID 139088419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).