(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one

C16H26O9 — CID 163008140

IUPAC(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one
SMILESC[C@@H]1C(=O)CO[C@H]2[C@@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)O
InChIInChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)14(7)23-5-8(6)18)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-7,9-15,17,19-22H,3-5H2,1-2H3/t6-,7+,9+,10-,11+,12-,13+,14-,15-,16+/m0/s1
InChIKeyFILRFEXGRQEKMM-HBBLZMAHSA-N
MW362.38 g/mol
LogP-2.45
Rot. Bonds3

About (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one

(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one (PubChem CID 163008140) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one.

Molecular Properties

Compound Name(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one
PubChem CID163008140
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one
SMILESC[C@@H]1C(=O)CO[C@H]2[C@@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)O
InChIInChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)14(7)23-5-8(6)18)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-7,9-15,17,19-22H,3-5H2,1-2H3/t6-,7+,9+,10-,11+,12-,13+,14-,15-,16+/m0/s1
InChIKeyFILRFEXGRQEKMM-HBBLZMAHSA-N
XLogP-2.45
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one with MolForge

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Related Compounds

(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
(2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173281082
(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
3-methyl-6-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 91100581
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one?
The IUPAC name of (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one (CID 163008140) is (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one.
What is the SMILES notation for (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one?
The canonical SMILES for (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one is C[C@@H]1C(=O)CO[C@H]2[C@@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)O.
What is the InChIKey of (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one?
The InChIKey is FILRFEXGRQEKMM-HBBLZMAHSA-N. The full InChI is InChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)14(7)23-5-8(6)18)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-7,9-15,17,19-22H,3-5H2,1-2H3/t6-,7+,9+,10-,11+,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one?
(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one has a molecular weight of 362.38 g/mol, XLogP of -2.45, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one is sourced from PubChem (CID 163008140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).