[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid

C20H28O4 — CID 168300869

IUPAC2-[(9S,10R)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC1(COC2(CC[C@H]([C@@H](C2)CC3=CC=CC=C3)CC(=O)O)OC1)C
InChIInChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyZWXRAJFDAGPZAI-DLBZAZTESA-N
MW332.40 g/mol
LogP3.70
Rot. Bonds4

About [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid

[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 168300869) has the molecular formula C20H28O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(9S,10R)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID168300869
Molecular FormulaC20H28O4
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Name2-[(9S,10R)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC1(COC2(CC[C@H]([C@@H](C2)CC3=CC=CC=C3)CC(=O)O)OC1)C
InChIInChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyZWXRAJFDAGPZAI-DLBZAZTESA-N
XLogP3.70
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity429

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid (CID 168300869) is 2-[(9S,10R)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid is CC1(COC2(CC[C@H]([C@@H](C2)CC3=CC=CC=C3)CC(=O)O)OC1)C.
What is the InChIKey of [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is ZWXRAJFDAGPZAI-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid?
[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 332.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 168300869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).