(1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol

C28H50O4 — CID 11633800

IUPAC(1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H](CC[C@H]3[C@@H](O)CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1
InChIKeyAGTWEFWCYVDEIC-CTUPTTDZSA-N
MW450.70 g/mol
LogP4.92
Rot. Bonds3

About (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol

(1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol (PubChem CID 11633800) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol.

Molecular Properties

Compound Name(1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
PubChem CID11633800
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H](CC[C@H]3[C@@H](O)CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1
InChIKeyAGTWEFWCYVDEIC-CTUPTTDZSA-N
XLogP4.92
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.70
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol?
The IUPAC name of (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol (CID 11633800) is (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol.
What is the SMILES notation for (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol?
The canonical SMILES for (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol is CC1(C)[C@H](O)CC[C@]2(C)[C@@H](CC[C@H]3[C@@H](O)CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol?
The InChIKey is AGTWEFWCYVDEIC-CTUPTTDZSA-N. The full InChI is InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1.
What are the key properties of (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol?
(1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol has a molecular weight of 450.70 g/mol, XLogP of 4.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol is sourced from PubChem (CID 11633800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).