(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one

C9H14O4 — CID 130831875

IUPAC(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
SMILESC=CC[C@]1(C)OC(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C9H14O4/c1-4-5-9(3)7(10)6(2)12-8(11)13-9/h4,6-7,10H,1,5H2,2-3H3/t6-,7+,9-/m0/s1
InChIKeyNBXDTVPBMCABGC-OOZYFLPDSA-N
MW186.21 g/mol
LogP1.24
Rot. Bonds2

About (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one

(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one (PubChem CID 130831875) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
PubChem CID130831875
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
SMILESC=CC[C@]1(C)OC(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C9H14O4/c1-4-5-9(3)7(10)6(2)12-8(11)13-9/h4,6-7,10H,1,5H2,2-3H3/t6-,7+,9-/m0/s1
InChIKeyNBXDTVPBMCABGC-OOZYFLPDSA-N
XLogP1.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-4,5-dimethyl-1,3-dioxolan-2-one
CID 66865740
3-methyl-5,5-bis(prop-2-enyl)oxolan-2-one
CID 11182979
3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
4,5-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
CID 539051
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
3-hydroxy-2,2,4,4-tetrakis(prop-2-enyl)cyclobutan-1-one
CID 170693866
4-(hydroxymethyl)-5-methyl-1,3-dioxolan-2-one
CID 14039899
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
4-ethenyl-5,5-dimethyl-1,3-dioxan-2-one
CID 10986484

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one?
The IUPAC name of (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one (CID 130831875) is (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one?
The canonical SMILES for (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one is C=CC[C@]1(C)OC(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one?
The InChIKey is NBXDTVPBMCABGC-OOZYFLPDSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-9(3)7(10)6(2)12-8(11)13-9/h4,6-7,10H,1,5H2,2-3H3/t6-,7+,9-/m0/s1.
What are the key properties of (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one?
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one has a molecular weight of 186.21 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one is sourced from PubChem (CID 130831875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).