(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

C21H36O9 — CID 45359171

IUPAC(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
SMILESCC1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C1C(=O)C[C@@](C)(O)[C@@H]2CO
InChIInChI=1S/C21H36O9/c1-19(2)6-5-13(30-18-16(27)15(26)14(25)11(8-22)29-18)21(4)12(9-23)20(3,28)7-10(24)17(19)21/h11-18,22-23,25-28H,5-9H2,1-4H3/t11-,12+,13+,14-,15+,16-,17?,18+,20-,21+/m1/s1
InChIKeyMXPXDJBGGONSSV-UOGXEQAWSA-N
MW432.51 g/mol
LogP-1.05
Rot. Bonds4

About (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

(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 (PubChem CID 45359171) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45359171
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name(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
SMILESCC1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C1C(=O)C[C@@](C)(O)[C@@H]2CO
InChIInChI=1S/C21H36O9/c1-19(2)6-5-13(30-18-16(27)15(26)14(25)11(8-22)29-18)21(4)12(9-23)20(3,28)7-10(24)17(19)21/h11-18,22-23,25-28H,5-9H2,1-4H3/t11-,12+,13+,14-,15+,16-,17?,18+,20-,21+/m1/s1
InChIKeyMXPXDJBGGONSSV-UOGXEQAWSA-N
XLogP-1.05
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 66560893
(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
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,6R)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 129448864
(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56969009
(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
(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
CID 38349587
2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955840
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 75597451
(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
CID 11800302
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C1C(=O)C[C@@](C)(O)[C@@H]2CO.
What is the InChIKey of (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?
The InChIKey is MXPXDJBGGONSSV-UOGXEQAWSA-N. The full InChI is InChI=1S/C21H36O9/c1-19(2)6-5-13(30-18-16(27)15(26)14(25)11(8-22)29-18)21(4)12(9-23)20(3,28)7-10(24)17(19)21/h11-18,22-23,25-28H,5-9H2,1-4H3/t11-,12+,13+,14-,15+,16-,17?,18+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.51 g/mol, XLogP of -1.05, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45359171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).