(2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol

C30H50N2O3 — CID 100804777

IUPAC(2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@@H](O)CN3CCN(c4ccccc4)CC3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C30H50N2O3/c1-27(2)14-9-15-28(3)24(27)12-16-29(4,34)25(28)13-17-30(5,35)26(33)22-31-18-20-32(21-19-31)23-10-7-6-8-11-23/h6-8,10-11,24-26,33-35H,9,12-22H2,1-5H3/t24-,25+,26-,28-,29+,30+/m0/s1
InChIKeyYLEHMJUQHQEBPX-IIVFLOHNSA-N
MW486.74 g/mol
LogP4.69
Rot. Bonds7

About (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol

(2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol (PubChem CID 100804777) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 g/mol. Its IUPAC name is (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol.

Molecular Properties

Compound Name(2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol
PubChem CID100804777
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
IUPAC Name(2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@@H](O)CN3CCN(c4ccccc4)CC3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C30H50N2O3/c1-27(2)14-9-15-28(3)24(27)12-16-29(4,34)25(28)13-17-30(5,35)26(33)22-31-18-20-32(21-19-31)23-10-7-6-8-11-23/h6-8,10-11,24-26,33-35H,9,12-22H2,1-5H3/t24-,25+,26-,28-,29+,30+/m0/s1
InChIKeyYLEHMJUQHQEBPX-IIVFLOHNSA-N
XLogP4.69
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol with MolForge

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Related Compounds

(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134875366
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-phenylpropanoate
CID 163044778
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
1-(4-phenylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404650
1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 4675091
1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol
CID 11032939
(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 90290055

Frequently Asked Questions

What is the IUPAC name of (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol?
The IUPAC name of (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol (CID 100804777) is (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol.
What is the SMILES notation for (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol?
The canonical SMILES for (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol is CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@@H](O)CN3CCN(c4ccccc4)CC3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol?
The InChIKey is YLEHMJUQHQEBPX-IIVFLOHNSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-27(2)14-9-15-28(3)24(27)12-16-29(4,34)25(28)13-17-30(5,35)26(33)22-31-18-20-32(21-19-31)23-10-7-6-8-11-23/h6-8,10-11,24-26,33-35H,9,12-22H2,1-5H3/t24-,25+,26-,28-,29+,30+/m0/s1.
What are the key properties of (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol?
(2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol has a molecular weight of 486.74 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,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-methyl-1-(4-phenylpiperazin-1-yl)pentane-2,3-diol is sourced from PubChem (CID 100804777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).