(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

C25H42O6 — CID 163011705

IUPAC(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
SMILESC=C[C@@](C)(O)CCC1=C(CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C25H42O6/c1-6-24(4,29)13-10-17-16(14-30-22-21(28)20(27)18(26)15-31-22)8-9-19-23(2,3)11-7-12-25(17,19)5/h6,18-22,26-29H,1,7-15H2,2-5H3/t18-,19-,20+,21-,22-,24+,25+/m0/s1
InChIKeyFEUYBLDKKNUFCH-DQLKRDFOSA-N
MW438.61 g/mol
LogP3.08
Rot. Bonds7

About (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163011705) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID163011705
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
SMILESC=C[C@@](C)(O)CCC1=C(CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C25H42O6/c1-6-24(4,29)13-10-17-16(14-30-22-21(28)20(27)18(26)15-31-22)8-9-19-23(2,3)11-7-12-25(17,19)5/h6,18-22,26-29H,1,7-15H2,2-5H3/t18-,19-,20+,21-,22-,24+,25+/m0/s1
InChIKeyFEUYBLDKKNUFCH-DQLKRDFOSA-N
XLogP3.08
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162842512
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 20598214
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(1E,2S,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enylidene]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
CID 15867196
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871
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,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
CID 163011909
[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162846822
(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 125416399
(3R,4S,5R)-2-prop-2-enoxyoxane-3,4,5-triol
CID 54319451
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (CID 163011705) is (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is C=C[C@@](C)(O)CCC1=C(CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is FEUYBLDKKNUFCH-DQLKRDFOSA-N. The full InChI is InChI=1S/C25H42O6/c1-6-24(4,29)13-10-17-16(14-30-22-21(28)20(27)18(26)15-31-22)8-9-19-23(2,3)11-7-12-25(17,19)5/h6,18-22,26-29H,1,7-15H2,2-5H3/t18-,19-,20+,21-,22-,24+,25+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?
(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 438.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163011705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).