(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one

C21H30O7 — CID 155630680

IUPAC(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one
SMILESO=C1C[C@@H]2O[C@@H](C3COC4(CCCCC4)O3)C3OC4(CCCCC4)O[C@]32CO1
InChIInChI=1S/C21H30O7/c22-16-11-15-21(13-23-16)18(27-20(28-21)9-5-2-6-10-20)17(25-15)14-12-24-19(26-14)7-3-1-4-8-19/h14-15,17-18H,1-13H2/t14?,15-,17-,18?,21-/m0/s1
InChIKeyHKMXOXIIFDHDBX-UHGKVFFOSA-N
MW394.46 g/mol
LogP2.59
Rot. Bonds1

About (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one

(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one (PubChem CID 155630680) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one
PubChem CID155630680
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one
SMILESO=C1C[C@@H]2O[C@@H](C3COC4(CCCCC4)O3)C3OC4(CCCCC4)O[C@]32CO1
InChIInChI=1S/C21H30O7/c22-16-11-15-21(13-23-16)18(27-20(28-21)9-5-2-6-10-20)17(25-15)14-12-24-19(26-14)7-3-1-4-8-19/h14-15,17-18H,1-13H2/t14?,15-,17-,18?,21-/m0/s1
InChIKeyHKMXOXIIFDHDBX-UHGKVFFOSA-N
XLogP2.59
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one?
The IUPAC name of (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one (CID 155630680) is (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one.
What is the SMILES notation for (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one?
The canonical SMILES for (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one is O=C1C[C@@H]2O[C@@H](C3COC4(CCCCC4)O3)C3OC4(CCCCC4)O[C@]32CO1.
What is the InChIKey of (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one?
The InChIKey is HKMXOXIIFDHDBX-UHGKVFFOSA-N. The full InChI is InChI=1S/C21H30O7/c22-16-11-15-21(13-23-16)18(27-20(28-21)9-5-2-6-10-20)17(25-15)14-12-24-19(26-14)7-3-1-4-8-19/h14-15,17-18H,1-13H2/t14?,15-,17-,18?,21-/m0/s1.
What are the key properties of (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one?
(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one has a molecular weight of 394.46 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one is sourced from PubChem (CID 155630680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).