[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C25H36O5 — CID 163016032

IUPAC[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)O[C@H]2[C@@H]3[C@](C)(CCC[C@]3(C)O)CC[C@H]2C(C)C)cc1O
InChIInChI=1S/C25H36O5/c1-16(2)18-11-14-24(3)12-6-13-25(4,28)23(24)22(18)30-21(27)10-8-17-7-9-20(29-5)19(26)15-17/h7-10,15-16,18,22-23,26,28H,6,11-14H2,1-5H3/t18-,22+,23+,24+,25-/m0/s1
InChIKeyQKFIDIQJEROXCT-CWVZODRYSA-N
MW416.56 g/mol
LogP4.95
Rot. Bonds5

About [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163016032) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID163016032
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)O[C@H]2[C@@H]3[C@](C)(CCC[C@]3(C)O)CC[C@H]2C(C)C)cc1O
InChIInChI=1S/C25H36O5/c1-16(2)18-11-14-24(3)12-6-13-25(4,28)23(24)22(18)30-21(27)10-8-17-7-9-20(29-5)19(26)15-17/h7-10,15-16,18,22-23,26,28H,6,11-14H2,1-5H3/t18-,22+,23+,24+,25-/m0/s1
InChIKeyQKFIDIQJEROXCT-CWVZODRYSA-N
XLogP4.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 127050891
(4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 72762271
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
(4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162915314
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 58413419
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194138
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163016032) is [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)O[C@H]2[C@@H]3[C@](C)(CCC[C@]3(C)O)CC[C@H]2C(C)C)cc1O.
What is the InChIKey of [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is QKFIDIQJEROXCT-CWVZODRYSA-N. The full InChI is InChI=1S/C25H36O5/c1-16(2)18-11-14-24(3)12-6-13-25(4,28)23(24)22(18)30-21(27)10-8-17-7-9-20(29-5)19(26)15-17/h7-10,15-16,18,22-23,26,28H,6,11-14H2,1-5H3/t18-,22+,23+,24+,25-/m0/s1.
What are the key properties of [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 416.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163016032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).