(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione

C15H20O6 — CID 10968459

IUPAC(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@]1(O)C(=O)O[C@H]([C@@H]2COC3(CCCCC3)O2)C1=O
InChIInChI=1S/C15H20O6/c1-2-6-15(18)12(16)11(20-13(15)17)10-9-19-14(21-10)7-4-3-5-8-14/h2,10-11,18H,1,3-9H2/t10-,11+,15-/m0/s1
InChIKeyNIYPXJPTYHHCGF-RWSFTLGLSA-N
MW296.32 g/mol
LogP0.86
Rot. Bonds3

About (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione

(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione (PubChem CID 10968459) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
PubChem CID10968459
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@]1(O)C(=O)O[C@H]([C@@H]2COC3(CCCCC3)O2)C1=O
InChIInChI=1S/C15H20O6/c1-2-6-15(18)12(16)11(20-13(15)17)10-9-19-14(21-10)7-4-3-5-8-14/h2,10-11,18H,1,3-9H2/t10-,11+,15-/m0/s1
InChIKeyNIYPXJPTYHHCGF-RWSFTLGLSA-N
XLogP0.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Allyl-3,3a,6-trihydroxy-tetrahydro-furo[3,2-b]furan-2-one
CID 387130
3-Allyl-3-allyloxy-3a,6-dihydroxy-tetrahydro-furo[3,2-b]furan-2-one
CID 387131
[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 101161075
(3S)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-3-[(E)-3-hydroxyprop-2-enyl]oxolane-2,4-dione
CID 57661414
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 160576062
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol;(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 160576063
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-4-prop-2-enyloxolane-2,3-dione
CID 10015949
[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 10017559

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione (CID 10968459) is (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione is C=CC[C@@]1(O)C(=O)O[C@H]([C@@H]2COC3(CCCCC3)O2)C1=O.
What is the InChIKey of (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is NIYPXJPTYHHCGF-RWSFTLGLSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-6-15(18)12(16)11(20-13(15)17)10-9-19-14(21-10)7-4-3-5-8-14/h2,10-11,18H,1,3-9H2/t10-,11+,15-/m0/s1.
What are the key properties of (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione?
(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 296.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 10968459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).