2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid

C10H14O4 — CID 154650166

IUPAC2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid
SMILESO=C(O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2
InChIInChI=1S/C10H14O4/c11-9(12)2-6-5-1-7-8(6)4-14-10(7)13-3-5/h5-8,10H,1-4H2,(H,11,12)/t5?,6-,7?,8-,10-/m0/s1
InChIKeySHQOCPINNDWLTC-BMPLTUNJSA-N
MW198.22 g/mol
LogP0.72
Rot. Bonds2

About 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid

2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid (PubChem CID 154650166) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid
PubChem CID154650166
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid
SMILESO=C(O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2
InChIInChI=1S/C10H14O4/c11-9(12)2-6-5-1-7-8(6)4-14-10(7)13-3-5/h5-8,10H,1-4H2,(H,11,12)/t5?,6-,7?,8-,10-/m0/s1
InChIKeySHQOCPINNDWLTC-BMPLTUNJSA-N
XLogP0.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid?
The IUPAC name of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid (CID 154650166) is 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid.
What is the SMILES notation for 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid?
The canonical SMILES for 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid is O=C(O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2.
What is the InChIKey of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid?
The InChIKey is SHQOCPINNDWLTC-BMPLTUNJSA-N. The full InChI is InChI=1S/C10H14O4/c11-9(12)2-6-5-1-7-8(6)4-14-10(7)13-3-5/h5-8,10H,1-4H2,(H,11,12)/t5?,6-,7?,8-,10-/m0/s1.
What are the key properties of 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid?
2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid is sourced from PubChem (CID 154650166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).