(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol

C25H36O6 — CID 162869781

IUPAC(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32
InChIInChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)24(22(18)28)31-25-23(29)21(27)17(26)10-30-25/h8,12-13,15-17,21,23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,21+,23-,25-/m0/s1
InChIKeyMWZXYPPIOWWIFA-XZQFBTDHSA-N
MW432.56 g/mol
LogP3.59
Rot. Bonds3

About (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol

(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol (PubChem CID 162869781) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol
PubChem CID162869781
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32
InChIInChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)24(22(18)28)31-25-23(29)21(27)17(26)10-30-25/h8,12-13,15-17,21,23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,21+,23-,25-/m0/s1
InChIKeyMWZXYPPIOWWIFA-XZQFBTDHSA-N
XLogP3.59
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
CID 10299154
[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
CID 72787586
(4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol
CID 54232150
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 163018397
[(3R,4S,5S,6R)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 11477080
(5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
CID 159262430
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
(2R,3R,4S,5R)-2-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
CID 163023546
(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
CID 11045787
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
(3S,4R,5R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
CID 101072176

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol (CID 162869781) is (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol is CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32.
What is the InChIKey of (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol?
The InChIKey is MWZXYPPIOWWIFA-XZQFBTDHSA-N. The full InChI is InChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)24(22(18)28)31-25-23(29)21(27)17(26)10-30-25/h8,12-13,15-17,21,23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,21+,23-,25-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol?
(2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol has a molecular weight of 432.56 g/mol, XLogP of 3.59, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[[(4R,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162869781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).