(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H34O7 — CID 162872014

IUPAC(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1
InChIInChI=1S/C21H34O7/c1-10(2)12-5-6-21(4)13(7-12)11(3)14(8-16(21)23)27-20-19(26)18(25)17(24)15(9-22)28-20/h12-20,22-26H,1,3,5-9H2,2,4H3/t12-,13+,14+,15-,16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyVGMXDSYTGIFDBM-OADARFEMSA-N
MW398.50 g/mol
LogP0.49
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162872014) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162872014
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1
InChIInChI=1S/C21H34O7/c1-10(2)12-5-6-21(4)13(7-12)11(3)14(8-16(21)23)27-20-19(26)18(25)17(24)15(9-22)28-20/h12-20,22-26H,1,3,5-9H2,2,4H3/t12-,13+,14+,15-,16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyVGMXDSYTGIFDBM-OADARFEMSA-N
XLogP0.49
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162899769
(2R,3S,4S,5S,6R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95224913
[(1S,3R,5S,8R,9R,10R,13R,14R)-9,10-diacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 11365720
2-[6-[2-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878835
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl)oxyoxane-3,4,5-triol
CID 85302057
(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162901040
(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24799334
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 38348432
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027
(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,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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162872014) is (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VGMXDSYTGIFDBM-OADARFEMSA-N. The full InChI is InChI=1S/C21H34O7/c1-10(2)12-5-6-21(4)13(7-12)11(3)14(8-16(21)23)27-20-19(26)18(25)17(24)15(9-22)28-20/h12-20,22-26H,1,3,5-9H2,2,4H3/t12-,13+,14+,15-,16-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.50 g/mol, XLogP of 0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2S,4R,4aR,7R,8aS)-4-hydroxy-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162872014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).