[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate

C41H46O6 — CID 11786992

IUPAC[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC=C)cc3)c(C[C@]3(C)[C@@H](C)CC[C@]4(C)C(C)=CCC[C@@H]34)c2)cc1
InChIInChI=1S/C41H46O6/c1-7-24-44-33-16-12-30(13-17-33)38(42)46-35-20-21-36(47-39(43)31-14-18-34(19-15-31)45-25-8-2)32(26-35)27-41(6)29(4)22-23-40(5)28(3)10-9-11-37(40)41/h7-8,10,12-21,26,29,37H,1-2,9,11,22-25,27H2,3-6H3/t29-,37+,40+,41+/m0/s1
InChIKeyTUENVIKWVLQIMY-YGTKTBFYSA-N
MW634.81 g/mol
LogP9.60
Rot. Bonds12

About [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate

[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate (PubChem CID 11786992) has the molecular formula C41H46O6 and a molecular weight of 634.81 g/mol. Its IUPAC name is [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate
PubChem CID11786992
Molecular FormulaC41H46O6
Molecular Weight634.81 g/mol
Exact Mass634.33
IUPAC Name[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC=C)cc3)c(C[C@]3(C)[C@@H](C)CC[C@]4(C)C(C)=CCC[C@@H]34)c2)cc1
InChIInChI=1S/C41H46O6/c1-7-24-44-33-16-12-30(13-17-33)38(42)46-35-20-21-36(47-39(43)31-14-18-34(19-15-31)45-25-8-2)32(26-35)27-41(6)29(4)22-23-40(5)28(3)10-9-11-37(40)41/h7-8,10,12-21,26,29,37H,1-2,9,11,22-25,27H2,3-6H3/t29-,37+,40+,41+/m0/s1
InChIKeyTUENVIKWVLQIMY-YGTKTBFYSA-N
XLogP9.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate?
The IUPAC name of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate (CID 11786992) is [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC=C)cc3)c(C[C@]3(C)[C@@H](C)CC[C@]4(C)C(C)=CCC[C@@H]34)c2)cc1.
What is the InChIKey of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate?
The InChIKey is TUENVIKWVLQIMY-YGTKTBFYSA-N. The full InChI is InChI=1S/C41H46O6/c1-7-24-44-33-16-12-30(13-17-33)38(42)46-35-20-21-36(47-39(43)31-14-18-34(19-15-31)45-25-8-2)32(26-35)27-41(6)29(4)22-23-40(5)28(3)10-9-11-37(40)41/h7-8,10,12-21,26,29,37H,1-2,9,11,22-25,27H2,3-6H3/t29-,37+,40+,41+/m0/s1.
What are the key properties of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate?
[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate has a molecular weight of 634.81 g/mol, XLogP of 9.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 11786992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).