(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol

C20H36O3 — CID 51693012

IUPAC(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESC[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CC/C(=C\CO)CO
InChIInChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9+/t15-,17-,19-,20+/m1/s1
InChIKeyNNDLUXBYTPAACV-XBQTXLDVSA-N
MW324.51 g/mol
LogP3.67
Rot. Bonds5

About (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol

(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 51693012) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID51693012
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESC[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CC/C(=C\CO)CO
InChIInChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9+/t15-,17-,19-,20+/m1/s1
InChIKeyNNDLUXBYTPAACV-XBQTXLDVSA-N
XLogP3.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol with MolForge

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Related Compounds

(1R,2R,4aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 6442181
5-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylidenepentanoic acid
CID 71307288
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248
2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
CID 162916486
(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 163078293
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 85258629
(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
2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol (CID 51693012) is (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol is C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CC/C(=C\CO)CO.
What is the InChIKey of (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is NNDLUXBYTPAACV-XBQTXLDVSA-N. The full InChI is InChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9+/t15-,17-,19-,20+/m1/s1.
What are the key properties of (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
(E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 324.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(1S,2R,4aR,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 51693012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).