[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate

C25H36O4 — CID 124895438

IUPAC[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C[C@@]2(C)[C@@H]3CCC[C@@H](C)[C@@]3(C)CC[C@H]2C)c1
InChIInChI=1S/C25H36O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h10-11,14,16-17,23H,7-9,12-13,15H2,1-6H3/t16-,17-,23-,24-,25-/m1/s1
InChIKeyJNPCOXQSZZCMMB-LGDYHXFWSA-N
MW400.56 g/mol
LogP5.96
Rot. Bonds4

About [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate

[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate (PubChem CID 124895438) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
PubChem CID124895438
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C[C@@]2(C)[C@@H]3CCC[C@@H](C)[C@@]3(C)CC[C@H]2C)c1
InChIInChI=1S/C25H36O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h10-11,14,16-17,23H,7-9,12-13,15H2,1-6H3/t16-,17-,23-,24-,25-/m1/s1
InChIKeyJNPCOXQSZZCMMB-LGDYHXFWSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate with MolForge

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Related Compounds

[3-[[(1R,2R,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895439
[3-[[(1R,2S,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 51413978
[3-[[(1R,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124827622
[3-[[(1aR,3aR,4S,5S,7aS,7bR)-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl]-4-acetyloxyphenyl] acetate
CID 98222661
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174
(4aS,5R,6R,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15275969
2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 117072104
methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
CID 14337575
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
[4-(cyclobutylmethoxy)-3-methoxyphenyl] acetate
CID 68983653
[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate
CID 75597846
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate?
The IUPAC name of [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate (CID 124895438) is [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate.
What is the SMILES notation for [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate?
The canonical SMILES for [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(OC(C)=O)c(C[C@@]2(C)[C@@H]3CCC[C@@H](C)[C@@]3(C)CC[C@H]2C)c1.
What is the InChIKey of [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate?
The InChIKey is JNPCOXQSZZCMMB-LGDYHXFWSA-N. The full InChI is InChI=1S/C25H36O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h10-11,14,16-17,23H,7-9,12-13,15H2,1-6H3/t16-,17-,23-,24-,25-/m1/s1.
What are the key properties of [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate?
[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate has a molecular weight of 400.56 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate is sourced from PubChem (CID 124895438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).