(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O8 — CID 10764483

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C[C@@H](O)C[C@](C)(O)C2C1
InChIInChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)13(10-22)28-18)11-5-6-20(3)8-12(23)9-21(4,27)14(20)7-11/h11-18,22-27H,5-10H2,1-4H3/t11-,12+,13+,14?,15+,16-,17+,18-,20+,21-/m0/s1
InChIKeyXNXDSEFXNZVOBK-WMGLFXOYSA-N
MW418.53 g/mol
LogP-0.09
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10764483) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10764483
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C[C@@H](O)C[C@](C)(O)C2C1
InChIInChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)13(10-22)28-18)11-5-6-20(3)8-12(23)9-21(4,27)14(20)7-11/h11-18,22-27H,5-10H2,1-4H3/t11-,12+,13+,14?,15+,16-,17+,18-,20+,21-/m0/s1
InChIKeyXNXDSEFXNZVOBK-WMGLFXOYSA-N
XLogP-0.09
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[2-(6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14507481
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11418678
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163013408
2-(hydroxymethyl)-6-[2-(10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 72821527
(3S,3aS,5R,8R,8aR)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 95790052
10-hydroxy-7-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
CID 72802964
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 95566365
(2R,3S,4R,5R,6S)-2-[2-[(2R,4aS,6S,7S,8aS)-6-[(2S,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162895565
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886405
(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
CID 11812348
2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4S,5S,6R)-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 163049471
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10764483) is (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C[C@@H](O)C[C@](C)(O)C2C1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XNXDSEFXNZVOBK-WMGLFXOYSA-N. The full InChI is InChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)13(10-22)28-18)11-5-6-20(3)8-12(23)9-21(4,27)14(20)7-11/h11-18,22-27H,5-10H2,1-4H3/t11-,12+,13+,14?,15+,16-,17+,18-,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 418.53 g/mol, XLogP of -0.09, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10764483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).