4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one

C28H46O6 — CID 159910413

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
SMILESO=C1CCC(C2CCC3(CC2)OCCO3)CC1.OC1CCC(C2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C14H24O3.C14H22O3/c2*15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-13,15H,1-10H2;11-12H,1-10H2
InChIKeyNXCPCMAIDQOTCH-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.15
Rot. Bonds2

About 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one

4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one (PubChem CID 159910413) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
PubChem CID159910413
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
SMILESO=C1CCC(C2CCC3(CC2)OCCO3)CC1.OC1CCC(C2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C14H24O3.C14H22O3/c2*15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-13,15H,1-10H2;11-12H,1-10H2
InChIKeyNXCPCMAIDQOTCH-UHFFFAOYSA-N
XLogP5.15
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one (CID 159910413) is 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one is O=C1CCC(C2CCC3(CC2)OCCO3)CC1.OC1CCC(C2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one?
The InChIKey is NXCPCMAIDQOTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3.C14H22O3/c2*15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-13,15H,1-10H2;11-12H,1-10H2.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one?
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one has a molecular weight of 478.67 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one is sourced from PubChem (CID 159910413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).