(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one

C15H28O5 — CID 134855192

IUPAC(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
SMILESCC(=O)[C@@H](O)[C@H](OC(C)C)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H28O5/c1-9(2)19-14(13(17)11(4)16)10(3)7-12-8-18-15(5,6)20-12/h9-10,12-14,17H,7-8H2,1-6H3/t10-,12-,13+,14+/m0/s1
InChIKeyLEWKBSZSLLJAFT-SCUASFONSA-N
MW288.38 g/mol
LogP1.91
Rot. Bonds7

About (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one

(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one (PubChem CID 134855192) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
PubChem CID134855192
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
SMILESCC(=O)[C@@H](O)[C@H](OC(C)C)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H28O5/c1-9(2)19-14(13(17)11(4)16)10(3)7-12-8-18-15(5,6)20-12/h9-10,12-14,17H,7-8H2,1-6H3/t10-,12-,13+,14+/m0/s1
InChIKeyLEWKBSZSLLJAFT-SCUASFONSA-N
XLogP1.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
1-[(4R,5S)-5-[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11673650
methyl (4S,5R)-5-((S)-sec-butyl)-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11780740
4-Hydroxy-7-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
CID 14258224
1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
CID 91175777
(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 102212578
(1R)-1-[(2S,4S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836424
(1R)-1-[(2S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836658
(1R)-1-hydroxy-1-[(2S,4R,8S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]propan-2-one
CID 134836730
(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836770
(1R)-1-[(2S,4R,6R,10R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836853
(1R)-1-[(2S,4R,6S,8R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836888

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one?
The IUPAC name of (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one (CID 134855192) is (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one.
What is the SMILES notation for (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one?
The canonical SMILES for (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one is CC(=O)[C@@H](O)[C@H](OC(C)C)[C@@H](C)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one?
The InChIKey is LEWKBSZSLLJAFT-SCUASFONSA-N. The full InChI is InChI=1S/C15H28O5/c1-9(2)19-14(13(17)11(4)16)10(3)7-12-8-18-15(5,6)20-12/h9-10,12-14,17H,7-8H2,1-6H3/t10-,12-,13+,14+/m0/s1.
What are the key properties of (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one?
(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one has a molecular weight of 288.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one is sourced from PubChem (CID 134855192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).