[(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

C24H34O4 — CID 127050891

IUPAC[(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
SMILESCC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C24H34O4/c1-16(2)19-12-15-23(3)13-5-14-24(4,27)22(23)21(19)28-20(26)11-8-17-6-9-18(25)10-7-17/h6-11,16,19,21-22,25,27H,5,12-15H2,1-4H3/b11-8+/t19-,21+,22+,23+,24+/m0/s1
InChIKeyCNRYFYMUJFKVPA-DJXGFGGASA-N
MW386.53 g/mol
LogP4.94
Rot. Bonds4

About [(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

[(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 (PubChem CID 127050891) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID127050891
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(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
SMILESCC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C24H34O4/c1-16(2)19-12-15-23(3)13-5-14-24(4,27)22(23)21(19)28-20(26)11-8-17-6-9-18(25)10-7-17/h6-11,16,19,21-22,25,27H,5,12-15H2,1-4H3/b11-8+/t19-,21+,22+,23+,24+/m0/s1
InChIKeyCNRYFYMUJFKVPA-DJXGFGGASA-N
XLogP4.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(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
(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
CID 163002742
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate
CID 11169395
(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 163014399
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 118730485
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of [(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?
The InChIKey is CNRYFYMUJFKVPA-DJXGFGGASA-N. The full InChI is InChI=1S/C24H34O4/c1-16(2)19-12-15-23(3)13-5-14-24(4,27)22(23)21(19)28-20(26)11-8-17-6-9-18(25)10-7-17/h6-11,16,19,21-22,25,27H,5,12-15H2,1-4H3/b11-8+/t19-,21+,22+,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 386.53 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 127050891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).