(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

C16H24O6 — CID 101161079

IUPAC(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
SMILESO=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)[C@H](O)C/C=C\C[C@H]1O
InChIInChI=1S/C16H24O6/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/h2-3,11-14,17-18H,1,4-10H2/b3-2-/t11-,12-,13+,14+/m1/s1
InChIKeyWRDTUFPPJGWHFU-JRKAOUAASA-N
MW312.36 g/mol
LogP1.05
Rot. Bonds1

About (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

(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 (PubChem CID 101161079) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101161079
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(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
SMILESO=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)[C@H](O)C/C=C\C[C@H]1O
InChIInChI=1S/C16H24O6/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/h2-3,11-14,17-18H,1,4-10H2/b3-2-/t11-,12-,13+,14+/m1/s1
InChIKeyWRDTUFPPJGWHFU-JRKAOUAASA-N
XLogP1.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519279
(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
(2S,3S,5Z,8R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-8-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 11132790
(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-hydroxy-8-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 101161080

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)[C@H](O)C/C=C\C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is WRDTUFPPJGWHFU-JRKAOUAASA-N. The full InChI is InChI=1S/C16H24O6/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/h2-3,11-14,17-18H,1,4-10H2/b3-2-/t11-,12-,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 312.36 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101161079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).