(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol

C25H42O8 — CID 163031544

IUPAC(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
SMILESC/C(=C\CO)CC[C@H]1C(CO)=C[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@](C)(CO)CCC[C@]12C
InChIInChI=1S/C25H42O8/c1-15(7-10-26)5-6-17-16(12-27)11-19(33-23-21(31)20(30)18(29)13-32-23)22-24(2,14-28)8-4-9-25(17,22)3/h7,11,17-23,26-31H,4-6,8-10,12-14H2,1-3H3/b15-7+/t17-,18-,19-,20-,21-,22-,23+,24+,25+/m0/s1
InChIKeyQNDFHTCYEMSTPD-GVLOTWPTSA-N
MW470.60 g/mol
LogP0.88
Rot. Bonds8

About (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol (PubChem CID 163031544) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
PubChem CID163031544
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
SMILESC/C(=C\CO)CC[C@H]1C(CO)=C[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@](C)(CO)CCC[C@]12C
InChIInChI=1S/C25H42O8/c1-15(7-10-26)5-6-17-16(12-27)11-19(33-23-21(31)20(30)18(29)13-32-23)22-24(2,14-28)8-4-9-25(17,22)3/h7,11,17-23,26-31H,4-6,8-10,12-14H2,1-3H3/b15-7+/t17-,18-,19-,20-,21-,22-,23+,24+,25+/m0/s1
InChIKeyQNDFHTCYEMSTPD-GVLOTWPTSA-N
XLogP0.88
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4R,5R)-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]oxane-3,4,5-triol
CID 95224905
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
2-[[8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163050756
(Z)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 162958293
(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
[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-[[(1R,4aS,5R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163071582
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 78088311
(1R,2S,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 15452483
(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
CID 46938944
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol (CID 163031544) is (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol is C/C(=C\CO)CC[C@H]1C(CO)=C[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@](C)(CO)CCC[C@]12C.
What is the InChIKey of (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
The InChIKey is QNDFHTCYEMSTPD-GVLOTWPTSA-N. The full InChI is InChI=1S/C25H42O8/c1-15(7-10-26)5-6-17-16(12-27)11-19(33-23-21(31)20(30)18(29)13-32-23)22-24(2,14-28)8-4-9-25(17,22)3/h7,11,17-23,26-31H,4-6,8-10,12-14H2,1-3H3/b15-7+/t17-,18-,19-,20-,21-,22-,23+,24+,25+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol has a molecular weight of 470.60 g/mol, XLogP of 0.88, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163031544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).