[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

C25H42O5 — CID 162873010

IUPAC[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCC(=O)OC[C@@H](O)COC(=O)C[C@H](C)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,27H,7-16H2,1-6H3/t17-,20-,22-,25+/m1/s1
InChIKeyBFUQQIDOPSTXTF-KJFBJOSPSA-N
MW422.61 g/mol
LogP5.20
Rot. Bonds9

About [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 162873010) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Name[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID162873010
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCC(=O)OC[C@@H](O)COC(=O)C[C@H](C)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,27H,7-16H2,1-6H3/t17-,20-,22-,25+/m1/s1
InChIKeyBFUQQIDOPSTXTF-KJFBJOSPSA-N
XLogP5.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate with MolForge

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Related Compounds

14beta,16-Epoxy-15alpha-hydroxy-ent-pimara-8-en-19-oic acid
CID 118722631
5-(4-Acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
CID 56776285
Abietic acid, glyceryl ester
CID 102116
[(3R,4S,6R)-2,4-dihydroxy-2-methyl-6-[(5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] acetate
CID 155521423
[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methylpent-3-enyl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate
CID 9979549
Verrucosin A
CID 12088152
(1S,4aS,4bR,7S,10aS)-7-[(1R)-1-hydroxy-2-(3-methylbutanoyloxy)ethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 164616808
[(1S,2S,4aS,8aS)-2-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] 3-methylbutanoate
CID 10873213
Verrucosin B
CID 12088153
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 12114940
[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
CID 14060113
[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 15344010

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 162873010) is [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is CC(=O)OC[C@@H](O)COC(=O)C[C@H](C)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is BFUQQIDOPSTXTF-KJFBJOSPSA-N. The full InChI is InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,27H,7-16H2,1-6H3/t17-,20-,22-,25+/m1/s1.
What are the key properties of [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 422.61 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162873010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).