benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol

C23H28O7 — CID 66971950

IUPACbenzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol
SMILESCC1COC2(CC2C)C(CO)O1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H16O3.2C7H6O2/c1-6-3-9(6)8(4-10)12-7(2)5-11-9;2*8-7(9)6-4-2-1-3-5-6/h6-8,10H,3-5H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyFEYNMCMNNMUSPF-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.33
Rot. Bonds3

About benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol

benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol (PubChem CID 66971950) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol.

Molecular Properties

Compound Namebenzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol
PubChem CID66971950
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Namebenzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol
SMILESCC1COC2(CC2C)C(CO)O1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H16O3.2C7H6O2/c1-6-3-9(6)8(4-10)12-7(2)5-11-9;2*8-7(9)6-4-2-1-3-5-6/h6-8,10H,3-5H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyFEYNMCMNNMUSPF-UHFFFAOYSA-N
XLogP3.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol?
The IUPAC name of benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol (CID 66971950) is benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol.
What is the SMILES notation for benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol?
The canonical SMILES for benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol is CC1COC2(CC2C)C(CO)O1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol?
The InChIKey is FEYNMCMNNMUSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.2C7H6O2/c1-6-3-9(6)8(4-10)12-7(2)5-11-9;2*8-7(9)6-4-2-1-3-5-6/h6-8,10H,3-5H2,1-2H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol?
benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol has a molecular weight of 416.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol is sourced from PubChem (CID 66971950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).