[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate

C20H30O6 — CID 14805273

IUPAC[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)OO)=C[C@H]2[C@@]1(C)O
InChIInChI=1S/C20H30O6/c1-7-12(2)17(22)25-16-8-9-19(5)11-14(21)13(18(3,4)26-24)10-15(19)20(16,6)23/h7,10,15-16,23-24H,8-9,11H2,1-6H3/b12-7-/t15-,16+,19-,20-/m1/s1
InChIKeyNPRJCRQECPZJIM-WWMWKEEBSA-N
MW366.45 g/mol
LogP3.20
Rot. Bonds4

About [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14805273) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID14805273
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)OO)=C[C@H]2[C@@]1(C)O
InChIInChI=1S/C20H30O6/c1-7-12(2)17(22)25-16-8-9-19(5)11-14(21)13(18(3,4)26-24)10-15(19)20(16,6)23/h7,10,15-16,23-24H,8-9,11H2,1-6H3/b12-7-/t15-,16+,19-,20-/m1/s1
InChIKeyNPRJCRQECPZJIM-WWMWKEEBSA-N
XLogP3.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 12314130
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166625818
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 3-methylbut-3-enoate
CID 166632474
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] propanoate
CID 166634793
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate
CID 166636105
caseanigrescen A-2
CID 16109793
Xylarenone F
CID 76321673
Xylarenone G
CID 76321674
(1R,2R,5S,6S,7R,8S)-2-hydroxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-11-ene-9,13-dione
CID 155521037
Eunicea sesquiterpenoid 5
CID 11681825
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] octanoate
CID 46907271
(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71624251

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 14805273) is [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)OO)=C[C@H]2[C@@]1(C)O.
What is the InChIKey of [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NPRJCRQECPZJIM-WWMWKEEBSA-N. The full InChI is InChI=1S/C20H30O6/c1-7-12(2)17(22)25-16-8-9-19(5)11-14(21)13(18(3,4)26-24)10-15(19)20(16,6)23/h7,10,15-16,23-24H,8-9,11H2,1-6H3/b12-7-/t15-,16+,19-,20-/m1/s1.
What are the key properties of [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 366.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14805273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).