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

C15H26O4 — CID 134857254

IUPAC[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(C)C(C)C[C@@H](O)[C@@]2(O)C1
InChIInChI=1S/C15H26O4/c1-9-7-13(17)15(18)8-12(19-11(3)16)5-6-14(15,4)10(9)2/h9-10,12-13,17-18H,5-8H2,1-4H3/t9?,10?,12-,13+,14+,15-/m0/s1
InChIKeyOXAOXRURFQGTOR-WPWGVLKJSA-N
MW270.37 g/mol
LogP1.88
Rot. Bonds1

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

[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate (PubChem CID 134857254) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
PubChem CID134857254
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(C)C(C)C[C@@H](O)[C@@]2(O)C1
InChIInChI=1S/C15H26O4/c1-9-7-13(17)15(18)8-12(19-11(3)16)5-6-14(15,4)10(9)2/h9-10,12-13,17-18H,5-8H2,1-4H3/t9?,10?,12-,13+,14+,15-/m0/s1
InChIKeyOXAOXRURFQGTOR-WPWGVLKJSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(2R,4aR,4bR,6aR,6bR,10aS,11aR,11bR,13R,13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 129448612
[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 17388611
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698
[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102359570
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
[(8R,9R,10R,13S,14S)-17-acetyloxy-5-(2-bromoethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57209343

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate (CID 134857254) is [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C(C)C(C)C[C@@H](O)[C@@]2(O)C1.
What is the InChIKey of [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The InChIKey is OXAOXRURFQGTOR-WPWGVLKJSA-N. The full InChI is InChI=1S/C15H26O4/c1-9-7-13(17)15(18)8-12(19-11(3)16)5-6-14(15,4)10(9)2/h9-10,12-13,17-18H,5-8H2,1-4H3/t9?,10?,12-,13+,14+,15-/m0/s1.
What are the key properties of [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate has a molecular weight of 270.37 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 134857254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).