methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate

C21H32O7 — CID 142619440

IUPACmethyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate
SMILESCOC(=O)CC1OC([C@H]2COC3(CCCCC3)O2)C2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C21H32O7/c1-23-16(22)12-14-18-19(28-21(27-18)10-6-3-7-11-21)17(25-14)15-13-24-20(26-15)8-4-2-5-9-20/h14-15,17-19H,2-13H2,1H3/t14?,15-,17?,18+,19?/m1/s1
InChIKeyYYGRJLRCAVDDOA-BBMWLUAISA-N
MW396.48 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate

methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate (PubChem CID 142619440) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate
PubChem CID142619440
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namemethyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate
SMILESCOC(=O)CC1OC([C@H]2COC3(CCCCC3)O2)C2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C21H32O7/c1-23-16(22)12-14-18-19(28-21(27-18)10-6-3-7-11-21)17(25-14)15-13-24-20(26-15)8-4-2-5-9-20/h14-15,17-19H,2-13H2,1H3/t14?,15-,17?,18+,19?/m1/s1
InChIKeyYYGRJLRCAVDDOA-BBMWLUAISA-N
XLogP2.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3a'R,6'S,6a'R)-6'-((R)-1,4-Dioxaspiro[4.5]decan-2-yl)dihydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4'(3a'H)-one
CID 13939840
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 21633354
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 100973043
CID 134998621
CID 134998621
ethyl-5,7,8-tri-O-acetyl-2-deoxy-alpha-D-erythro-L-arabino-oct-3-ulofuranosid-1,4-lactone
CID 139056507
prop-2-yn-1-yl 3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)propanoate
CID 164889142
tert-butyl 3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)propanoate
CID 164889146
2,3-5,6-Di-O-cyclohexylidene-D-mannonolactone
CID 191023
4-(Spiro[1,3-dioxolan-2,1'-cyclohexane]-4-yl)-6-oxotetrahydrospiro(furo[3,4-d][1,3]dioxole-2,1'-cyclohexane)
CID 4547293
methyl 2-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11809241
(3aR,6R,6aR)-6-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10959279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate?
The IUPAC name of methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate (CID 142619440) is methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate.
What is the SMILES notation for methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate?
The canonical SMILES for methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate is COC(=O)CC1OC([C@H]2COC3(CCCCC3)O2)C2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate?
The InChIKey is YYGRJLRCAVDDOA-BBMWLUAISA-N. The full InChI is InChI=1S/C21H32O7/c1-23-16(22)12-14-18-19(28-21(27-18)10-6-3-7-11-21)17(25-14)15-13-24-20(26-15)8-4-2-5-9-20/h14-15,17-19H,2-13H2,1H3/t14?,15-,17?,18+,19?/m1/s1.
What are the key properties of methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate?
methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate has a molecular weight of 396.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]acetate is sourced from PubChem (CID 142619440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).