(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

C21H36O5 — CID 162994350

IUPAC(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESCC1=CCC[C@@H](C)[C@@]12CC[C@H](C(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C21H36O5/c1-12-7-6-8-13(2)21(12)10-9-15(11-21)20(4,5)26-19-18(24)17(23)16(22)14(3)25-19/h7,13-19,22-24H,6,8-11H2,1-5H3/t13-,14-,15+,16+,17+,18-,19+,21-/m1/s1
InChIKeyYIBWIRUWDREGPY-AENKIQNESA-N
MW368.51 g/mol
LogP2.77
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol (PubChem CID 162994350) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
PubChem CID162994350
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESCC1=CCC[C@@H](C)[C@@]12CC[C@H](C(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C21H36O5/c1-12-7-6-8-13(2)21(12)10-9-15(11-21)20(4,5)26-19-18(24)17(23)16(22)14(3)25-19/h7,13-19,22-24H,6,8-11H2,1-5H3/t13-,14-,15+,16+,17+,18-,19+,21-/m1/s1
InChIKeyYIBWIRUWDREGPY-AENKIQNESA-N
XLogP2.77
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

2-[(5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
CID 15558515
2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 163072754
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 163086852
(2S,4R,5R)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 134766578
(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 163065086
(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102146304
(2S,3R,4R,5R,6S)-2-methyl-6-trimethylsilyloxyoxane-3,4,5-triol
CID 100913639
(3S,5S,6S)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 10823738
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
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 11092022

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol (CID 162994350) is (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol is CC1=CCC[C@@H](C)[C@@]12CC[C@H](C(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C2.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The InChIKey is YIBWIRUWDREGPY-AENKIQNESA-N. The full InChI is InChI=1S/C21H36O5/c1-12-7-6-8-13(2)21(12)10-9-15(11-21)20(4,5)26-19-18(24)17(23)16(22)14(3)25-19/h7,13-19,22-24H,6,8-11H2,1-5H3/t13-,14-,15+,16+,17+,18-,19+,21-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol has a molecular weight of 368.51 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162994350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).