[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C42H60O4 — CID 70347616

IUPAC[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC(OC(=O)/C=C/c5ccc(OC(C)=O)cc5)[C@@]45C[C@@]35CC[C@]12C)C(C)C
InChIInChI=1S/C42H60O4/c1-27(2)28(3)10-11-29(4)33-20-23-40(9)35-18-17-34-38(6,7)22-21-36(42(34)26-41(35,42)25-24-39(33,40)8)46-37(44)19-14-31-12-15-32(16-13-31)45-30(5)43/h12-16,19,27,29,33-36H,3,10-11,17-18,20-26H2,1-2,4-9H3/b19-14+/t29-,33-,34+,35+,36?,39-,40+,41+,42-/m1/s1
InChIKeyWGDXPLOMXGGVDW-ZJBJRLGCSA-N
MW628.94 g/mol
LogP10.60
Rot. Bonds9

About [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate

[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 70347616) has the molecular formula C42H60O4 and a molecular weight of 628.94 g/mol. Its IUPAC name is [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID70347616
Molecular FormulaC42H60O4
Molecular Weight628.94 g/mol
Exact Mass628.45
IUPAC Name[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC(OC(=O)/C=C/c5ccc(OC(C)=O)cc5)[C@@]45C[C@@]35CC[C@]12C)C(C)C
InChIInChI=1S/C42H60O4/c1-27(2)28(3)10-11-29(4)33-20-23-40(9)35-18-17-34-38(6,7)22-21-36(42(34)26-41(35,42)25-24-39(33,40)8)46-37(44)19-14-31-12-15-32(16-13-31)45-30(5)43/h12-16,19,27,29,33-36H,3,10-11,17-18,20-26H2,1-2,4-9H3/b19-14+/t29-,33-,34+,35+,36?,39-,40+,41+,42-/m1/s1
InChIKeyWGDXPLOMXGGVDW-ZJBJRLGCSA-N
XLogP10.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 70347616) is [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC(OC(=O)/C=C/c5ccc(OC(C)=O)cc5)[C@@]45C[C@@]35CC[C@]12C)C(C)C.
What is the InChIKey of [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is WGDXPLOMXGGVDW-ZJBJRLGCSA-N. The full InChI is InChI=1S/C42H60O4/c1-27(2)28(3)10-11-29(4)33-20-23-40(9)35-18-17-34-38(6,7)22-21-36(42(34)26-41(35,42)25-24-39(33,40)8)46-37(44)19-14-31-12-15-32(16-13-31)45-30(5)43/h12-16,19,27,29,33-36H,3,10-11,17-18,20-26H2,1-2,4-9H3/b19-14+/t29-,33-,34+,35+,36?,39-,40+,41+,42-/m1/s1.
What are the key properties of [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 628.94 g/mol, XLogP of 10.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 70347616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).