[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C17H28O5 — CID 44631233

IUPAC[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)OC1C2[C@@](C)(O)CCC(=O)[C@]2(C)C[C@H](O)[C@H]1C(C)C
InChIInChI=1S/C17H28O5/c1-9(2)13-11(19)8-16(4)12(20)6-7-17(5,21)15(16)14(13)22-10(3)18/h9,11,13-15,19,21H,6-8H2,1-5H3/t11-,13+,14?,15?,16-,17-/m0/s1
InChIKeyWENAAUBRGAPTCN-CZNKIITFSA-N
MW312.41 g/mol
LogP1.69
Rot. Bonds2

About [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 44631233) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID44631233
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)OC1C2[C@@](C)(O)CCC(=O)[C@]2(C)C[C@H](O)[C@H]1C(C)C
InChIInChI=1S/C17H28O5/c1-9(2)13-11(19)8-16(4)12(20)6-7-17(5,21)15(16)14(13)22-10(3)18/h9,11,13-15,19,21H,6-8H2,1-5H3/t11-,13+,14?,15?,16-,17-/m0/s1
InChIKeyWENAAUBRGAPTCN-CZNKIITFSA-N
XLogP1.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 42620236
[(2S)-2-[(1S,2S,4aR,8R)-1-acetyloxy-8-hydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]propyl] acetate
CID 101063936
(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102271409
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22211668
methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 124853482
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
CID 132579821
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
CID 162900243
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
CID 163111550

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 44631233) is [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)OC1C2[C@@](C)(O)CCC(=O)[C@]2(C)C[C@H](O)[C@H]1C(C)C.
What is the InChIKey of [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is WENAAUBRGAPTCN-CZNKIITFSA-N. The full InChI is InChI=1S/C17H28O5/c1-9(2)13-11(19)8-16(4)12(20)6-7-17(5,21)15(16)14(13)22-10(3)18/h9,11,13-15,19,21H,6-8H2,1-5H3/t11-,13+,14?,15?,16-,17-/m0/s1.
What are the key properties of [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 44631233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).