(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H46O8 — CID 24762419

IUPAC(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@@](C)(CC[C@H]1[C@]2(C)CCC[C@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H46O8/c1-6-24(3,34-22-21(31)20(30)19(29)16(14-27)33-22)12-8-18-25(4)11-7-10-23(2,15-28)17(25)9-13-26(18,5)32/h6,16-22,27-32H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m1/s1
InChIKeyVHDWDVBOCYKGBG-XQNHICTHSA-N
MW486.65 g/mol
LogP1.49
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24762419) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24762419
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@@](C)(CC[C@H]1[C@]2(C)CCC[C@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H46O8/c1-6-24(3,34-22-21(31)20(30)19(29)16(14-27)33-22)12-8-18-25(4)11-7-10-23(2,15-28)17(25)9-13-26(18,5)32/h6,16-22,27-32H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m1/s1
InChIKeyVHDWDVBOCYKGBG-XQNHICTHSA-N
XLogP1.49
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24762420
2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162993006
[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 177429333
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
CID 162989973
(1S,2S,4aS,5R,8aR)-5-(hydroxymethyl)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346506
(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
(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
1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
CID 14705352
(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
(2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162894504
(5Z,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,5,11-trien-4-one
CID 164618902

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24762419) is (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@@](C)(CC[C@H]1[C@]2(C)CCC[C@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VHDWDVBOCYKGBG-XQNHICTHSA-N. The full InChI is InChI=1S/C26H46O8/c1-6-24(3,34-22-21(31)20(30)19(29)16(14-27)33-22)12-8-18-25(4)11-7-10-23(2,15-28)17(25)9-13-26(18,5)32/h6,16-22,27-32H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 486.65 g/mol, XLogP of 1.49, 8 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-[(3R)-5-[(1S,2R,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24762419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).