[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate

C20H30O7 — CID 95796264

IUPAC[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H30O7/c1-13(21)23-16-15(14-12-22-19(25-14)8-4-2-5-9-19)24-18-17(16)26-20(27-18)10-6-3-7-11-20/h14-18H,2-12H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyBNYMWYFDNNGEAG-ZBRFXRBCSA-N
MW382.45 g/mol
LogP2.79
Rot. Bonds2

About [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate

[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate (PubChem CID 95796264) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
PubChem CID95796264
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H30O7/c1-13(21)23-16-15(14-12-22-19(25-14)8-4-2-5-9-19)24-18-17(16)26-20(27-18)10-6-3-7-11-20/h14-18H,2-12H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyBNYMWYFDNNGEAG-ZBRFXRBCSA-N
XLogP2.79
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 11898758
[(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] prop-2-enoate
CID 101010295
[5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] 2,2-dimethylbutanoate
CID 58445587
(3aS,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11898729
(3aR,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 100870017
(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11901022
5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 3507612
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11873459
(3aR,5R,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 57057318
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 7388002
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate (CID 95796264) is [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate is CC(=O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2O[C@@H]1[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate?
The InChIKey is BNYMWYFDNNGEAG-ZBRFXRBCSA-N. The full InChI is InChI=1S/C20H30O7/c1-13(21)23-16-15(14-12-22-19(25-14)8-4-2-5-9-19)24-18-17(16)26-20(27-18)10-6-3-7-11-20/h14-18H,2-12H2,1H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate?
[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate has a molecular weight of 382.45 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate is sourced from PubChem (CID 95796264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).