[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate

C26H42O7 — CID 51683816

IUPAC[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@]2(C)CC[C@H](O)[C@@]3(C)CC=C(C(C)C)C[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21+,22-,24+,25-,26+/m0/s1
InChIKeyFHKILVGZXHQHED-UKVCLHEVSA-N
MW466.62 g/mol
LogP3.26
Rot. Bonds5

About [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate

[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 51683816) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID51683816
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@]2(C)CC[C@H](O)[C@@]3(C)CC=C(C(C)C)C[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21+,22-,24+,25-,26+/m0/s1
InChIKeyFHKILVGZXHQHED-UKVCLHEVSA-N
XLogP3.26
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162874864
[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162845724
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylbut-2-enoate
CID 75212563
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
CID 46705492
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401
[5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 162897609
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162853052
[3-acetyloxy-2-(3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl)oxy-5-hydroxy-6-methyloxan-4-yl] 2-methylbut-2-enoate
CID 162882544
[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 163106167
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[(2R,3R,4R,5R,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 101427307

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate (CID 51683816) is [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@]2(C)CC[C@H](O)[C@@]3(C)CC=C(C(C)C)C[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FHKILVGZXHQHED-UKVCLHEVSA-N. The full InChI is InChI=1S/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21+,22-,24+,25-,26+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate?
[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 466.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 51683816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).