(3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C36H43BrO4 — CID 162661103

IUPAC(3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4cccc(Br)c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H43BrO4/c1-22-25-10-11-28-34(4,26(25)19-27(38)30(22)39)15-17-36(6)29-20-33(3,13-12-32(29,2)14-16-35(28,36)5)31(40)41-21-23-8-7-9-24(37)18-23/h7-11,18-19,29,39H,12-17,20-21H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyBNIQXTMLISRWIR-WFVGHVPHSA-N
MW619.64 g/mol
LogP9.12
Rot. Bonds3

About (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

(3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 162661103) has the molecular formula C36H43BrO4 and a molecular weight of 619.64 g/mol. Its IUPAC name is (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID162661103
Molecular FormulaC36H43BrO4
Molecular Weight619.64 g/mol
Exact Mass618.23
IUPAC Name(3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4cccc(Br)c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H43BrO4/c1-22-25-10-11-28-34(4,26(25)19-27(38)30(22)39)15-17-36(6)29-20-33(3,13-12-32(29,2)14-16-35(28,36)5)31(40)41-21-23-8-7-9-24(37)18-23/h7-11,18-19,29,39H,12-17,20-21H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyBNIQXTMLISRWIR-WFVGHVPHSA-N
XLogP9.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 162661103) is (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4cccc(Br)c4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is BNIQXTMLISRWIR-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H43BrO4/c1-22-25-10-11-28-34(4,26(25)19-27(38)30(22)39)15-17-36(6)29-20-33(3,13-12-32(29,2)14-16-35(28,36)5)31(40)41-21-23-8-7-9-24(37)18-23/h7-11,18-19,29,39H,12-17,20-21H2,1-6H3/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
(3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 619.64 g/mol, XLogP of 9.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 162661103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).