2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid

C16H26O5 — CID 139597700

IUPAC2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
SMILESCC[C@@H](C)C1O[C@@]2(C=C[C@H]1C)C[C@H](O)C[C@@H](CC(=O)O)O2
InChIInChI=1S/C16H26O5/c1-4-10(2)15-11(3)5-6-16(21-15)9-12(17)7-13(20-16)8-14(18)19/h5-6,10-13,15,17H,4,7-9H2,1-3H3,(H,18,19)/t10-,11-,12-,13+,15?,16+/m1/s1
InChIKeyWPUOTAFLLXNDCT-DBRWDGDCSA-N
MW298.38 g/mol
LogP2.33
Rot. Bonds4

About 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid

2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid (PubChem CID 139597700) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
PubChem CID139597700
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
SMILESCC[C@@H](C)C1O[C@@]2(C=C[C@H]1C)C[C@H](O)C[C@@H](CC(=O)O)O2
InChIInChI=1S/C16H26O5/c1-4-10(2)15-11(3)5-6-16(21-15)9-12(17)7-13(20-16)8-14(18)19/h5-6,10-13,15,17H,4,7-9H2,1-3H3,(H,18,19)/t10-,11-,12-,13+,15?,16+/m1/s1
InChIKeyWPUOTAFLLXNDCT-DBRWDGDCSA-N
XLogP2.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid?
The IUPAC name of 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid (CID 139597700) is 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid?
The canonical SMILES for 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid is CC[C@@H](C)C1O[C@@]2(C=C[C@H]1C)C[C@H](O)C[C@@H](CC(=O)O)O2.
What is the InChIKey of 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid?
The InChIKey is WPUOTAFLLXNDCT-DBRWDGDCSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-10(2)15-11(3)5-6-16(21-15)9-12(17)7-13(20-16)8-14(18)19/h5-6,10-13,15,17H,4,7-9H2,1-3H3,(H,18,19)/t10-,11-,12-,13+,15?,16+/m1/s1.
What are the key properties of 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid?
2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid has a molecular weight of 298.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid is sourced from PubChem (CID 139597700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).