methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate

C21H38O5 — CID 10022084

IUPACmethyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H](O)[C@]2(C)O
InChIInChI=1S/C21H38O5/c1-13(11-17(23)26-6)7-9-19(3)14(2)8-10-20(4)16(19)12-15(22)18(24)21(20,5)25/h13-16,18,22,24-25H,7-12H2,1-6H3/t13-,14-,15-,16-,18+,19+,20-,21+/m1/s1
InChIKeyRLIDANZRUPSFBE-GNWRFUQESA-N
MW370.53 g/mol
LogP2.90
Rot. Bonds5

About methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate

methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 10022084) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID10022084
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Namemethyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H](O)[C@]2(C)O
InChIInChI=1S/C21H38O5/c1-13(11-17(23)26-6)7-9-19(3)14(2)8-10-20(4)16(19)12-15(22)18(24)21(20,5)25/h13-16,18,22,24-25H,7-12H2,1-6H3/t13-,14-,15-,16-,18+,19+,20-,21+/m1/s1
InChIKeyRLIDANZRUPSFBE-GNWRFUQESA-N
XLogP2.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Related Compounds

methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 163191062
methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 162945936
5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 56776389
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
(3R)-5-[(1S,2R,4aS,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162915903
(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 38349651
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
(3R)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 51693934
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
(3R)-5-[(1R,2S,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359869
(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 95224840

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (CID 10022084) is methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H](O)[C@]2(C)O.
What is the InChIKey of methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is RLIDANZRUPSFBE-GNWRFUQESA-N. The full InChI is InChI=1S/C21H38O5/c1-13(11-17(23)26-6)7-9-19(3)14(2)8-10-20(4)16(19)12-15(22)18(24)21(20,5)25/h13-16,18,22,24-25H,7-12H2,1-6H3/t13-,14-,15-,16-,18+,19+,20-,21+/m1/s1.
What are the key properties of methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 370.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 10022084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).