(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one

C9H16O5 — CID 174103108

IUPAC(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one
SMILESCC(C)[C@@H]1OC(CO)C(=O)C(O)C1O
InChIInChI=1S/C9H16O5/c1-4(2)9-8(13)7(12)6(11)5(3-10)14-9/h4-5,7-10,12-13H,3H2,1-2H3/t5?,7?,8?,9-/m0/s1
InChIKeyFTHUHJCCVYTPDX-UXCBYUKPSA-N
MW204.22 g/mol
LogP-1.31
Rot. Bonds2

About (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one

(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one (PubChem CID 174103108) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one.

Molecular Properties

Compound Name(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one
PubChem CID174103108
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one
SMILESCC(C)[C@@H]1OC(CO)C(=O)C(O)C1O
InChIInChI=1S/C9H16O5/c1-4(2)9-8(13)7(12)6(11)5(3-10)14-9/h4-5,7-10,12-13H,3H2,1-2H3/t5?,7?,8?,9-/m0/s1
InChIKeyFTHUHJCCVYTPDX-UXCBYUKPSA-N
XLogP-1.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-one
CID 175884762
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
N-[(2R,3R,4R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-oxooxan-3-yl]acetamide
CID 91850724
(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552
5-ethoxy-6-(hydroxymethyl)-2-propan-2-yloxane-3,4-diol
CID 134379068
(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane
CID 160866518
(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
CID 143686227
(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one
CID 130993237
(2S,4R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-one
CID 58758225
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042131

Frequently Asked Questions

What is the IUPAC name of (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one?
The IUPAC name of (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one (CID 174103108) is (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one.
What is the SMILES notation for (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one?
The canonical SMILES for (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one is CC(C)[C@@H]1OC(CO)C(=O)C(O)C1O.
What is the InChIKey of (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one?
The InChIKey is FTHUHJCCVYTPDX-UXCBYUKPSA-N. The full InChI is InChI=1S/C9H16O5/c1-4(2)9-8(13)7(12)6(11)5(3-10)14-9/h4-5,7-10,12-13H,3H2,1-2H3/t5?,7?,8?,9-/m0/s1.
What are the key properties of (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one?
(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one has a molecular weight of 204.22 g/mol, XLogP of -1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one is sourced from PubChem (CID 174103108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).