(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione

C16H22O6 — CID 11120458

IUPAC(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione
SMILESO=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)C(=O)C/C=C\C[C@H]1O
InChIInChI=1S/C16H22O6/c17-11-6-2-3-7-12(18)15(19)21-14(11)13-10-20-16(22-13)8-4-1-5-9-16/h2-3,12-14,18H,1,4-10H2/b3-2-/t12-,13+,14+/m1/s1
InChIKeyWWQPTZRCIBKETN-JTARLLJMSA-N
MW310.35 g/mol
LogP1.25
Rot. Bonds1

About (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione

(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione (PubChem CID 11120458) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione.

Molecular Properties

Compound Name(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione
PubChem CID11120458
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione
SMILESO=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)C(=O)C/C=C\C[C@H]1O
InChIInChI=1S/C16H22O6/c17-11-6-2-3-7-12(18)15(19)21-14(11)13-10-20-16(22-13)8-4-1-5-9-16/h2-3,12-14,18H,1,4-10H2/b3-2-/t12-,13+,14+/m1/s1
InChIKeyWWQPTZRCIBKETN-JTARLLJMSA-N
XLogP1.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 155005880
2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 155005886
(2R,3R)-2-prop-1-enyl-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 160491025
2-Prop-1-enyl-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 160491026
(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-trimethylsilyloxy-4,7-dihydro-3H-oxonine-2,8-dione
CID 10970991
(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione
CID 11098875
(2S,3S,5Z,8R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,8-dihydroxy-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 101161077
(2S,3R,5Z,8R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,8-dihydroxy-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 101161079
dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
CID 101416565

Frequently Asked Questions

What is the IUPAC name of (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione?
The IUPAC name of (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione (CID 11120458) is (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione.
What is the SMILES notation for (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione?
The canonical SMILES for (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione is O=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)C(=O)C/C=C\C[C@H]1O.
What is the InChIKey of (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione?
The InChIKey is WWQPTZRCIBKETN-JTARLLJMSA-N. The full InChI is InChI=1S/C16H22O6/c17-11-6-2-3-7-12(18)15(19)21-14(11)13-10-20-16(22-13)8-4-1-5-9-16/h2-3,12-14,18H,1,4-10H2/b3-2-/t12-,13+,14+/m1/s1.
What are the key properties of (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione?
(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione has a molecular weight of 310.35 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione is sourced from PubChem (CID 11120458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).