[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C30H39F3O3 — CID 46848864

IUPAC[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)CC=C(C)[C@H]2C1
InChIInChI=1S/C30H39F3O3/c1-20(2)11-10-12-21(3)23-17-18-28(5)25(19-23)22(4)15-16-26(28)36-27(34)29(35-6,30(31,32)33)24-13-8-7-9-14-24/h7-9,11,13-15,23,25-26H,3,10,12,16-19H2,1-2,4-6H3/t23-,25+,26-,28-,29+/m0/s1
InChIKeyRYXHNTHBDWRTIA-SBVKIAIPSA-N
MW504.63 g/mol
LogP8.08
Rot. Bonds8

About [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 46848864) has the molecular formula C30H39F3O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID46848864
Molecular FormulaC30H39F3O3
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Name[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)CC=C(C)[C@H]2C1
InChIInChI=1S/C30H39F3O3/c1-20(2)11-10-12-21(3)23-17-18-28(5)25(19-23)22(4)15-16-26(28)36-27(34)29(35-6,30(31,32)33)24-13-8-7-9-14-24/h7-9,11,13-15,23,25-26H,3,10,12,16-19H2,1-2,4-6H3/t23-,25+,26-,28-,29+/m0/s1
InChIKeyRYXHNTHBDWRTIA-SBVKIAIPSA-N
XLogP8.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 75220675
[(1R,2S,7S,10R,11S,13S,14Z,15S)-14-[(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-2,5,5,10,15-pentamethyl-4,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23241250
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
[(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate
CID 25158638
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 24801071
[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102412675
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102158556
[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23251840
[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101226327
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 46848864) is [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)CC=C(C)[C@H]2C1.
What is the InChIKey of [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RYXHNTHBDWRTIA-SBVKIAIPSA-N. The full InChI is InChI=1S/C30H39F3O3/c1-20(2)11-10-12-21(3)23-17-18-28(5)25(19-23)22(4)15-16-26(28)36-27(34)29(35-6,30(31,32)33)24-13-8-7-9-14-24/h7-9,11,13-15,23,25-26H,3,10,12,16-19H2,1-2,4-6H3/t23-,25+,26-,28-,29+/m0/s1.
What are the key properties of [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 504.63 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 46848864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).